Merge pull request #902 from edoapra/hotfix/release-7-2-0

7.2.2

.github/workflows/check_64_to_32.yml

@@ -0,0 +1,39 @@
+name: check_64_to_32
+
+on:
+  push:
+    paths-ignore:
+      - .gitlab-ci.yml
+  pull_request:
+  release:
+  schedule:
+    - cron: '0 0 * * SUN'
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+jobs:
+  check:
+    if: |
+      github.event_name == 'schedule' ||
+      (!contains(github.event.head_commit.message, 'ci skip'))
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+        with:
+          show-progress:
+          fetch-depth: 1
+      - name: pkg cleanup
+        run: |
+          ls -lrt
+          ls -lrt travis || true
+          ./travis/pkg_cleanup.sh
+        shell: bash
+      - name: check
+        run: |
+          ./travis/check_64_to_32.sh
+  
+
+
+
+     

.github/workflows/docker_actions.yml

@@ -16,14 +16,13 @@ jobs:
           include:
             - {folder: nwchem-dev, archs: linux/aarch64, fc: gfortran}
             - {folder: nwchem-dev, archs: linux/ppc64le, fc: gfortran}
-            - {folder: nwchem-dev.xlf, archs: linux/ppc64le, fc: xlf}
             - {folder: nwchem-dev, archs: linux/arm/v7, fc: gfortran}
  
     runs-on: ubuntu-latest
     timeout-minutes: 420
     steps:
       - name: Checkout
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           repository: 'nwchemgit/nwchem-dockerfiles'
           fetch-depth: 5
@@ -36,23 +35,18 @@ jobs:
           key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
       - name: Qemu
         id: qemu
-        uses: docker/setup-qemu-action@v1
+        uses: docker/setup-qemu-action@v2
         with:
-          image: crazymax/binfmt:v6.0.0
+          image: tonistiigi/binfmt:qemu-v6.0.0-10
       - name: Available platforms
         run: |
           echo ${{ steps.qemu.outputs.platforms }}
           docker images
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
+        uses: docker/setup-buildx-action@v2
         with:
           driver-opts: |
-              image=moby/buildkit:master
-      - name: Get Arch
-        id: get-arch
-        run: |
-          echo "::set-output name=arch::$(echo ${{matrix.archs }} | sed 's/linux//'|sed  's/\///g' )"
-        shell: bash
+              image=moby/buildkit:v0.10.4
       - name: fetch cache
         if: (steps.setup-cache.outputs.cache-hit == 'true') && ( matrix.folder  != 'helloworld' )
         run: |
@@ -62,14 +56,13 @@ jobs:
           rsync -av ~/cache/libext* cache/. ; \
           echo "libext cache fetched" ; \
           fi
-      - uses: haya14busa/action-cond@v1
-        id: cache-hit-reporter
-        with:
-          cond: ${{ steps.setup-cache.outputs.cache-hit != '' }}
-          if_true: "Y"
-          if_false: "N"
+          echo "cache_hit=Y" >> $GITHUB_ENV
+      - name: negative-cache-hit-reporter
+        if: (steps.setup-cache.outputs.cache-hit != 'true')
+        run: |
+          echo "cache_hit=N" >> $GITHUB_ENV
       - name: build_schedule
-        uses: docker/build-push-action@v2
+        uses: docker/build-push-action@v3
         with:
           push: false
           context: ${{ matrix.folder }}
@@ -78,7 +71,9 @@ jobs:
           tags: nwchem_image
           build-args: |
             FC=${{ matrix.fc }}
-            CACHE_HIT=${{ steps.cache-hit-reporter.outputs.value }}
+            CACHE_HIT=${{ env.cache_hit }}
+            NWCHEM_BRANCH=${{ github.ref_name }}
+            GITHUB_REPOSITORY_OWNER=${{ github.repository_owner }}
       - name: store cache
         run: |
             mkdir -p ~/cache/

.github/workflows/github_actions.yml

@@ -129,6 +129,16 @@ jobs:
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
+          - os: ubuntu-20.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft solvation driver"
+            fc: gfortran
+            cc: gcc
+            use_libxc: -1
+            blas: "internal"
+            blas_size: 8
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich
@@ -136,6 +146,7 @@ jobs:
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-11
             cc: gcc-11
+            use_libxc: -1
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -156,6 +167,7 @@ jobs:
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifort
+            use_openmp: 2
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -169,6 +181,7 @@ jobs:
             armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifort
+            use_openmp: 2
           - os: ubuntu-22.04
             experimental: true 
             mpi_impl: mpich
@@ -194,6 +207,7 @@ jobs:
             armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifx
+            use_openmp: 2
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: mpich
@@ -206,6 +220,7 @@ jobs:
             armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifx
+            use_openmp: 2
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: openmpi
@@ -220,7 +235,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: ifort
-            cc: icc
+            cc: icx
             use_libxc: 1
           - os: macos-11
             experimental: true 
@@ -252,7 +267,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
-            cc: icc
+            cc: icx
             use_simint: 1
           - os: ubuntu-20.04
             experimental: true 
@@ -262,13 +277,13 @@ jobs:
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-11
+          - os: macos-13
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
-            fc: gfortran-10
-            cc: gcc-10
+            fc: gfortran-12
+            xcode_version: 15.0
           - os: macos-12
             experimental: true
             mpi_impl: openmpi
@@ -343,9 +358,10 @@ jobs:
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: Checkout code
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
-          fetch-depth: 40
+          show-progress:
+          fetch-depth: 200
       - name: Get Instruction
         id: get-simd
         run: |
@@ -357,14 +373,7 @@ jobs:
         with:
           path: |
             ~/cache
-            ~/apps
           key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003
-      - name: fetch apps cache
-        if: steps.setup-cache.outputs.cache-hit == 'true'
-        run: |
-          if [[ -f ~/apps/oneapi/setvars.sh ]]; then \
-          echo "apps oneapi cache fetched" ; \
-          export GOT_APPSCACHE="Y" ; fi
       - name: build environment
         run: |
           pwd

.github/workflows/github_actions_archs.yml

@@ -57,7 +57,7 @@ jobs:
           path: |
             ~/cache
           key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
         name: Checkout
         with:
           fetch-depth: 40

.github/workflows/lint_python.yml

@@ -11,15 +11,16 @@ jobs:
   lint_python:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
-          python-version: '3.10'
+          python-version: '3.11'
           check-latest: true
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear
                          flake8-comprehensions isort mypy pytest pyupgrade safety
       - run: python -m pip  install --upgrade requests
+      - run: python -m pip install 'setuptools>=65.5.1'
       - run: bandit --recursive --skip B101,B110,B306,B307,B311,B605,B607 .
       - run: black --check . || true
       - run: codespell --count

QA/doqmtests.mpi

@@ -519,8 +519,6 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np carbon_fon
 let "myexit+=$?"
-./runtests.mpi.unix procs $np ch5n_nbo
-let "myexit+=$?"
 ./runtests.mpi.unix procs $np tpss tpssh
 let "myexit+=$?"
 #
@@ -532,7 +530,7 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np h2o2_fde
 let "myexit+=$?"
 # tddft gradients
-./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o
+./runtests.mpi.unix procs $np tddftgrad_co_cis tddftgrad_n2 tddftgrad_co tddftgrad_n2_uks tddftgrad_ch2o tddftgrad_h2o_cis_lda
 let "myexit+=$?"
 # new xc functionals for 7.0.0
 ./runtests.mpi.unix procs $np dft_rscan
@@ -543,6 +541,12 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np rt_tddft_mocap
 let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit
+let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick
+let "myexit+=$?"
+./runtests.mpi.unix procs $np rt_tddft_water_abs_spec
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_ne_n12
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_mfm_ch3
@@ -563,6 +567,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np gw_openshell
 let "myexit+=$?"
+./runtests.mpi.unix procs $np gw_symmetry
+let "myexit+=$?"
 # x2c
 ./runtests.mpi.unix procs $np x2c-h2se
 let "myexit+=$?"
@@ -579,6 +585,16 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np xtb_siosi7
 let "myexit+=$?"
 fi
+./runtests.mpi.unix procs $np h2o_ccca o2_ccca
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dftd3_c6cn
+let "myexit+=$?"
+./runtests.mpi.unix procs $np bare_ecps
+let "myexit+=$?"
+if [[ ! -z "${BUILD_ELPA}" ]]; then
+./runtests.mpi.unix procs $np siosi3_elpa
+let "myexit+=$?"
+fi
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo
@@ -605,6 +621,19 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_r2scan0
 let "myexit+=$?"
+./runtests.mpi.unix procs $np scf_dftguess
+let "myexit+=$?"
+./runtests.mpi.unix procs $np back_to_atguess
+let "myexit+=$?"
+# superheavy elements check
+source ./qa_funcs.sh
+strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
+exit_code=$?
+if [[ $exit_code == 0 ]]; then
+    echo NWChem code ready for superheavy elements
+    ./runtests.mpi.unix procs $np dft_tennessine
+    let "myexit+=$?"
+fi
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"
@@ -642,6 +671,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tce_eomsd_eomsol2
 let "myexit+=$?"
+./runtests.mpi.unix procs $np tce_eomccsd_gradient
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddftgrad_pyridine_opt 
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddftgrad_phenoxy_radical
@@ -685,7 +716,8 @@ echo 'Please check the final values for the last optimized structure.'
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dielsalder
 let "myexit+=$?"
-./runtests.mpi.unix procs $np talc
+np_small=$(get_limit $np 16)
+./runtests.mpi.unix procs $np_small talc
 let "myexit+=$?"
 echo 'The intermediate energy values for the numerical gradient '
 echo 'test may cause some differences.'

QA/nwparse.pl

@@ -18,7 +18,7 @@
 #           Richland, WA 99352-0999
 #
 $quiet = 0;
-$debug = 1;
+$debug = 0;
 $num_argv = @ARGV;
 
 if ($num_argv == 0) {
@@ -166,15 +166,15 @@ foreach $filename (@FILES_TO_PARSE) {
 		if (! $quiet) {
 		    printf " %10s %10.3f %10.3f %10.3f\n", 
 		         $atoms[$iatom], 
-		         set_to_digits($grads[$indx1],4), 
-		         set_to_digits($grads[$indx2],4),
-  		         set_to_digits($grads[$indx3],4);
+		         set_to_digits($grads[$indx1],3), 
+		         set_to_digits($grads[$indx2],3),
+  		         set_to_digits($grads[$indx3],3);
 		}
 		printf FILE_OUTPUT " %10s %10.3f %10.3f %10.3f\n", 
 		         $atoms[$iatom], 
-		         set_to_digits($grads[$indx1],4), 
-		         set_to_digits($grads[$indx2],4),
-  		         set_to_digits($grads[$indx3],4);
+		         set_to_digits($grads[$indx1],3), 
+		         set_to_digits($grads[$indx2],3),
+  		         set_to_digits($grads[$indx3],3);
 	    }
 	    
 	    @atoms = ();
@@ -402,7 +402,7 @@ foreach $filename (@FILES_TO_PARSE) {
           }
         }
 
-	if (/Excitation energy/ || /Rotatory /) {
+	if (/Excitation energy/ || /Rotatory / || /IBO loc: largest element in /) {
 	    if ($debug) {print "\ndebug: $_";}
 	    @line_tokens = split(' ');
 	    $num_line_tokens = @line_tokens;
@@ -670,8 +670,6 @@ sub set_to_digits
     for ($i = 0; $i < $digits ; $i++) {$value *= 10.0;}
     if ($value < 0.0) {$value -= 0.5;}
     else              {$value += 0.5;}
-    if ($value < 0.0) {$value -= 5*10.**(-2);}
-    else              {$value += 5*10.**(-2);}
     $value = int ($value);
     for ($i = 0; $i < $digits ; $i++) {$value /= 10.0;}
     if (abs($value) == 0.0) {$value = 0.0;}

QA/qa_funcs.sh

@@ -0,0 +1,41 @@
+#!/usr/bin/env bash
+get_nwchem_top(){
+    if [[ -z "${NWCHEM_TOP}" ]]; then
+	DIRQA=`dirname "$0"`
+	MYPWD=`pwd`
+	NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
+    fi
+    echo $NWCHEM_TOP
+}
+
+get_nwchem_target(){
+    if [[ -z "${NWCHEM_TARGET}" ]]; then
+	UNAME_S=$(uname -s)
+	if [[ ${UNAME_S} == Linux ]]; then
+	    NWCHEM_TARGET=LINUX64
+	elif [[ ${UNAME_S} == Darwin ]]; then
+	    NWCHEM_TARGET=MACX64
+	else
+	    echo
+	    echo You must define NWCHEM_TARGET in your environment to be the name
+	    echo of the machine you wish to build for ... for example
+	    echo     export NWCHEM_TARGET=SOLARIS
+	    echo Known targets are SOLARIS, ...
+	    echo See the INSTALL instructions for a complete list
+	    echo ${UNAME_S}
+	    exit 1
+	fi
+    fi
+    echo $NWCHEM_TARGET
+}    
+get_nwchem_executable(){
+    NWCHEM_TOP=$(get_nwchem_top)
+    NWCHEM_TARGET=$(get_nwchem_target)
+    if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
+	NWCHEM=$NWCHEM_EXECUTABLE
+    else
+	NWCHEM=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}/nwchem
+    fi
+    echo $NWCHEM
+}
+

QA/runtests.mpi.unix

@@ -32,30 +32,14 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
+if [[ -z "${USE_ASAN}" ]]; then
+    export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
+fi    
+source ./qa_funcs.sh
+NWCHEM=$(get_nwchem_executable)
+NWCHEM_TOP=$(get_nwchem_top)
+NWCHEM_TARGET=$(get_nwchem_target)
 
-if [[ -z "${NWCHEM_TARGET}" ]]; then
-    UNAME_S=$(uname -s)
-  if [[ ${UNAME_S} == Linux ]]; then
-    NWCHEM_TARGET=LINUX64
-  elif [[ ${UNAME_S} == Darwin ]]; then
-    NWCHEM_TARGET=MACX64
-  else
-      echo
-      echo You must define NWCHEM_TARGET in your environment to be the name
-      echo of the machine you wish to build for ... for example
-      echo     export NWCHEM_TARGET=SOLARIS
-      echo Known targets are SOLARIS, ...
-      echo See the INSTALL instructions for a complete list
-      echo ${UNAME_S}
-      exit 1
-      fi
-fi
-if [[ -z "${NWCHEM_TOP}" ]]; then
-    DIRQA=`dirname "$0"`
-    MYPWD=`pwd`
-    NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
-fi
 if [[ ! -z "${BUILD_MPICH}" ]]; then
     export MPIRUN_PATH=$NWCHEM_TOP/src/libext/bin/mpiexec
     export LD_LIBRARY_PATH=$NWCHEM_TOP/src/libext/lib:$LD_LIBRARY_PATH
@@ -72,8 +56,6 @@ else
   NONSTD_MPI=0
 fi
 
- NWCHEM_PROJ_PATH=${NWCHEM_TOP}/bin/${NWCHEM_TARGET}
-
 if [[ $# -eq 0 ]] ; then
    goto USAGE
 fi
@@ -100,12 +82,6 @@ done
 
  CURDIR=$(pwd)
 
- # Figure out where the executable is.
-if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-9) == 'apptainer' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
-  NWCHEM=$NWCHEM_EXECUTABLE
-else
-  NWCHEM=${NWCHEM_PROJ_PATH}/nwchem
-fi
 
 if [[ -x $"NWCHEM" ]]; then
   echo failed: cannot execute \"$NWCHEM\"
@@ -223,6 +199,7 @@ do
   echo "     copying input and verified output files"
 
    OUTPUTFILE=${STUB}.out
+   ERRORFILE=${STUB}.err
    INPUTFILE=${STUB}.nw
 
 #
@@ -352,17 +329,17 @@ sync
     if [ $NPROC -gt 0 ]; then
       if [ $NONSTD_MPI -ne 0 ]; then
       if [ -z $USE_SLEEPLOOP ]; then
-          ${MPIRUN} ${NWCHEM} ${INPUTFILE} >& ${OUTPUTFILE}
+          ${MPIRUN} ${NWCHEM} ${INPUTFILE} 2> ${ERRORFILE} 1> ${OUTPUTFILE}
 	else
-          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
+          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
 	fi
         runstatus=$?
       else
-        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& $OUTPUTFILE
+          $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
         runstatus=$?
       fi
     else
-       $NWCHEM $INPUTFILE >& $OUTPUTFILE
+       $NWCHEM $INPUTFILE 2> $ERRORFILE 1> $OUTPUTFILE
        runstatus=$?
     fi
     [ -f $OUTPUTFILE ] && cp $OUTPUTFILE $TESTOUTPUTS/$OUTPUTFILE
@@ -391,19 +368,19 @@ sync
 #       know what we are doing (i.e. above this script) and simply use that
 #       verbatim. Set MPIRUN_PATH for this purpose, its value is transfered 
 #       to MPIRUN at some point in this script.
-        $MPIRUN $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
+        $MPIRUN $NWCHEM $INPUTFILE  2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
         runstatus=$?
       else
 #       In the case of standard MPI we construct the appropriate command here.
       if [ -z $USE_SLEEPLOOP ]; then
-        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE >& ${TESTOUTPUTS}/${OUTPUTFILE}
+        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE 2> ${TESTOUTPUTS}/${ERRORFILE} 1> ${TESTOUTPUTS}/${OUTPUTFILE}
       else
-          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  $OUTPUTFILE
+          ${NWCHEM_TOP}/QA/sleep_loopqa.sh        $MPIRUN $NPOPT $NPROC $NWCHEM $INPUTFILE  2> $ERRORFILE 1> $OUTPUTFILE
       fi
         runstatus=$?
       fi
     else
-      $NWCHEM $INPUTFILE >& $TESTOUTPUTS/$OUTPUTFILE
+      $NWCHEM $INPUTFILE 2> $TESTOUTPUTS/$ERRORFILE 1> $TESTOUTPUTS/$OUTPUTFILE
        runstatus=$?
     fi
 #
@@ -413,6 +390,7 @@ sync
     echo "     NWChem execution failed"
     let "overall_status+=1"
     tail -50 $TESTOUTPUTS/$OUTPUTFILE
+    cat $TESTOUTPUTS/$ERRORFILE
     continue
   fi
    time=(60 "$x")
@@ -464,6 +442,7 @@ sync
 
     diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
     diff1status=$?
+    cat ${ERRORFILE}
 #
   fi
 #

QA/tests/au2-sarc-zora-mp/au2-sarc-zora-mp.nw

@@ -107,9 +107,9 @@ end
 
 
 dft
-grid fine
+grid xfine
  xc b3lyp
- convergence energy 1d-8
+ convergence energy 1d-9
 end
 
 driver

QA/tests/back_to_atguess/back_to_atguess.nw

@@ -0,0 +1,41 @@
+#
+# $Id$
+#
+
+title "Water geometry optimization in cc-pvdz basis set"
+
+start h2o
+
+geometry autosym
+  O    0.0    1.0    -0.02
+  H   -0.74   1.0    -0.76
+  H    0.74   1.0    -0.76
+  O    0.0    0.0    -0.02
+  H   -0.74   0.0    -0.76
+  H    0.74   0.0    -0.76
+end
+
+basis
+  H library cc-pvdz
+  O library cc-pvdz
+end
+
+driver
+  clear
+end
+
+scf; print low; end
+
+dft
+ direct
+ vectors input hcore
+ maxiter 1
+end
+task dft ignore
+
+set back_to_atguess 2
+dft
+ maxiter 99
+end
+task dft
+

QA/tests/bare_ecps/bare_ecps.nw

@@ -0,0 +1,144 @@
+echo
+title "bare ecps"
+start 
+geometry  units bohr 
+O1         0.00000000000000     3.97947900462654    -3.93802223588453
+Mg1        0.00000000000000     0.00000000000000    -4.03090456528860
+    bq_Mg2_e   -3.97947900462655    3.97947900462654   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    0.00000000000000    7.95895800925309   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    3.97947900462654    3.97947900462654   -4.03090456528860 charge 1.0e-20
+    bq_Mg2_e    0.00000000000000    3.97947900462654   -7.95046828560558 charge 1.0e-20
+end
+bq units au
+    force 
+   -3.97947900462655     3.97947900462654    -4.03090456528860    2.00000000
+    0.00000000000000     7.95895800925309    -4.03090456528860    2.00000000
+    3.97947900462654     3.97947900462654    -4.03090456528860    2.00000000
+    0.00000000000000     3.97947900462654    -7.95046828560558    2.00000000
+   -3.97947900462655     0.00000000000000    -3.93802223588453    0.79254700
+    3.97947900462654     0.00000000000000    -3.93802223588453    0.79254700
+    0.00000000000000     0.00000000000000    -7.96451286455993    0.79254700
+    0.00000000000000    -3.97947900462655    -3.93802223588453    0.79254700
+   -3.97947900462655     7.95895800925309    -3.93802223588453    0.79254700
+    3.97947900462654     7.95895800925309    -3.93802223588453    0.79254700
+   -3.97947900462655     3.97947900462654    -7.96451286455993    0.79254700
+    0.00000000000000     7.95895800925309    -7.96451286455993    0.79254700
+    3.97947900462654     3.97947900462654    -7.96451286455993    0.79254700
+   -3.97947900462655     0.00000000000000    -7.95046828560558    2.00000000
+   -3.97947900462655     7.95895800925309    -7.95046828560558    2.00000000
+    3.97947900462654     7.95895800925309    -7.95046828560558    2.00000000
+    3.97947900462654     0.00000000000000    -7.95046828560558    2.00000000
+   -7.95895800925309     3.97947900462654    -3.93802223588453    0.79254700
+    0.00000000000000    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309     3.97947900462654    -3.93802223588453    0.79254700
+   -7.95895800925309     0.00000000000000    -4.03090456528860    2.00000000
+   -7.95895800925309     7.95895800925309    -4.03090456528860    2.00000000
+   -3.97947900462655    11.93843701387960    -4.03090456528860    2.00000000
+    3.97947900462654    11.93843701387960    -4.03090456528860    2.00000000
+    7.95895800925309     7.95895800925309    -4.03090456528860    2.00000000
+    7.95895800925309     0.00000000000000    -4.03090456528860    2.00000000
+    3.97947900462654    -3.97947900462655    -4.03090456528860    2.00000000
+   -3.97947900462655    -3.97947900462655    -4.03090456528860    2.00000000
+   -7.95895800925309     3.97947900462654    -7.95046828560558    2.00000000
+    0.00000000000000    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309     3.97947900462654    -7.95046828560558    2.00000000
+    0.00000000000000    -3.97947900462655    -7.95046828560558    2.00000000
+   -7.95895800925309     0.00000000000000    -7.96451286455993    0.79254700
+   -7.95895800925309     7.95895800925309    -7.96451286455993    0.79254700
+   -3.97947900462655    11.93843701387960    -7.96451286455993    0.79254700
+    3.97947900462654    11.93843701387960    -7.96451286455993    0.79254700
+    7.95895800925309     7.95895800925309    -7.96451286455993    0.79254700
+    7.95895800925309     0.00000000000000    -7.96451286455993    0.79254700
+    3.97947900462654    -3.97947900462655    -7.96451286455993    0.79254700
+   -3.97947900462655    -3.97947900462655    -7.96451286455993    0.79254700
+   -7.95895800925309    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309    11.93843701387960    -3.93802223588453    0.79254700
+    7.95895800925309    -3.97947900462655    -3.93802223588453    0.79254700
+   -7.95895800925309    -3.97947900462655    -3.93802223588453    0.79254700
+   -7.95895800925309    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309    11.93843701387960    -7.95046828560558    2.00000000
+    7.95895800925309    -3.97947900462655    -7.95046828560558    2.00000000
+   -7.95895800925309    -3.97947900462655    -7.95046828560558    2.00000000
+   -3.97947900462655     0.00000000000000    -4.00859205801551   -2.79254700
+    3.97947900462654     0.00000000000000    -4.00859205801551   -2.79254700
+    0.00000000000000     0.00000000000000    -7.95788506780698   -2.79254700
+    0.00000000000000    -3.97947900462655    -4.00859205801551   -2.79254700
+   -3.97947900462655     7.95895800925309    -4.00859205801551   -2.79254700
+    3.97947900462654     7.95895800925309    -4.00859205801551   -2.79254700
+   -3.97947900462655     3.97947900462654    -7.95788506780698   -2.79254700
+    0.00000000000000     7.95895800925309    -7.95788506780698   -2.79254700
+    3.97947900462654     3.97947900462654    -7.95788506780698   -2.79254700
+   -7.95895800925309     3.97947900462654    -4.00859205801551   -2.79254700
+    0.00000000000000    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309     3.97947900462654    -4.00859205801551   -2.79254700
+   -7.95895800925309     0.00000000000000    -7.95788506780698   -2.79254700
+   -7.95895800925309     7.95895800925309    -7.95788506780698   -2.79254700
+   -3.97947900462655    11.93843701387960    -7.95788506780698   -2.79254700
+    3.97947900462654    11.93843701387960    -7.95788506780698   -2.79254700
+    7.95895800925309     7.95895800925309    -7.95788506780698   -2.79254700
+    7.95895800925309     0.00000000000000    -7.95788506780698   -2.79254700
+    3.97947900462654    -3.97947900462655    -7.95788506780698   -2.79254700
+   -3.97947900462655    -3.97947900462655    -7.95788506780698   -2.79254700
+   -7.95895800925309    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309    11.93843701387960    -4.00859205801551   -2.79254700
+    7.95895800925309    -3.97947900462655    -4.00859205801551   -2.79254700
+   -7.95895800925309    -3.97947900462655    -4.00859205801551   -2.79254700
+end
+
+basis 
+O1 S
+          2266.17678       -0.534318099E-02       
+          340.870102       -0.398900392E-01   
+          77.3631352       -0.178539120       
+          21.4796449       -0.464276850       
+          6.65894331       -0.443097452       
+O1 S                                                     
+          0.809759757       1.00000000         
+O1 S                                                     
+          0.2357775         1.00000000       
+O1 P                                                     
+          17.7215043        0.433945732E-01   
+          3.86355054        0.230941208       
+          1.04809209        0.513753111       
+O1 P                                                     
+          0.2501223         1.00000000       
+O1 D                                                     
+          0.3994913343      1.00000000       
+Mg1 S                                                    
+          2.42571930        0.02676400       
+          0.82262500       -0.22388000       
+Mg1 S                                                    
+          0.10774900        0.62046400       
+Mg1 P                                                    
+          0.76904700       -0.03664800       
+          0.18867500        0.24314500       
+Mg1 P                                                    
+          0.07510100        0.55478400       
+#end
+end
+ecp
+ Mg1 nelec 10
+ Mg1 ul
+   2       1.00000000    0.00000000   
+ Mg1 s
+   2       1.73200000   14.67600000   
+ Mg1 p
+   2       1.11500000    5.17570000   
+ Mg1 d
+   2       1.20300000   -1.81600000
+ bq_Mg2_e nelec 0
+ bq_Mg2_e ul                
+   2       1.00000000    0.00000000   
+ bq_Mg2_e s                 
+   2       1.73200000   14.67600000   
+ bq_Mg2_e p  
+   2       1.11500000    5.17570000   
+ bq_Mg2_e d              
+   2       1.20300000   -1.81600000   
+end
+
+dft
+    xc becke88 lyp
+    maxiter 100
+end
+task dft energy gradient

QA/tests/bas_details/bas_details.nw

@@ -0,0 +1,64 @@
+start
+
+title "test basis details keyword"
+
+echo
+
+geometry
+C     0.000000     0.000000     0.000000
+H     0.000000     0.000000     1.089000
+H     1.026719     0.000000    -0.363000
+H    -0.513360    -0.889165    -0.363000
+H    -0.513360     0.889165    -0.363000
+end
+
+basis b1 
+*  details library aug-cc-pvdz
+end
+
+basis b2 bse 
+*  library aug-cc-pvdz
+end
+
+basis b3 spherical
+*   library aug-cc-pvdz
+end
+
+basis b4 
+*   library aug-cc-pvdz
+end
+
+set "ao basis" b1
+
+dft
+vectors  output b1.mos
+print low
+end
+
+task dft
+
+set "ao basis" b2
+
+dft
+vectors input project b1 b1.mos output b2.mos
+end
+
+task dft
+
+set "ao basis" b3
+
+dft
+vectors input project b2 b2.mos output b3.mos
+end
+
+task dft
+
+
+set "ao basis" b4
+
+dft
+vectors input project b3 b3.mos output b4.mos
+end
+
+task dft
+

QA/tests/bas_details/bas_details.out

@@ -0,0 +1,836 @@
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+start
+
+title "test basis details keyword"
+
+echo
+
+geometry
+C     0.000000     0.000000     0.000000
+H     0.000000     0.000000     1.089000
+H     1.026719     0.000000    -0.363000
+H    -0.513360    -0.889165    -0.363000
+H    -0.513360     0.889165    -0.363000
+end
+
+basis b1
+*  details library aug-cc-pvdz
+end
+
+basis b2 bse
+*  library aug-cc-pvdz
+end
+
+basis b3 spherical
+*   library aug-cc-pvdz
+end
+
+basis b4
+*   library aug-cc-pvdz
+end
+
+set "ao basis" b1
+
+dft
+vectors  output b1.mos
+print low
+end
+
+task dft
+
+set "ao basis" b2
+
+dft
+vectors input project b1 b1.mos output b2.mos
+end
+
+task dft
+
+set "ao basis" b3
+
+dft
+vectors input project b2 b2.mos output b3.mos
+end
+
+task dft
+
+
+set "ao basis" b4
+
+dft
+vectors input project b3 b3.mos output b4.mos
+end
+
+task dft
+
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Wed Dec 14 18:04:30 2022
+
+    compiled        = Wed_Dec_14_18:03:49_2022
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4232-g9621f8a386
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw
+    prefix          = bas_details.
+    data base       = ./bas_details.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                            test basis details keyword
+                            --------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ TD  symmetry detected
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     0.00000000     0.00000000     0.00000000
+    2 H                    1.0000    -0.62873455     0.62873455     0.62873455
+    3 H                    1.0000     0.62873455    -0.62873455     0.62873455
+    4 H                    1.0000    -0.62873455    -0.62873455    -0.62873455
+    5 H                    1.0000     0.62873455     0.62873455    -0.62873455
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      13.4477252140
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name              Td       
+ Group number             42
+ Group order              24
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.08900
+    2 Stretch                  1     3                       1.08900
+    3 Stretch                  1     4                       1.08900
+    4 Stretch                  1     5                       1.08900
+    5 Bend                     2     1     3               109.47122
+    6 Bend                     2     1     4               109.47122
+    7 Bend                     2     1     5               109.47122
+    8 Bend                     3     1     4               109.47122
+    9 Bend                     3     1     5               109.47122
+   10 Bend                     4     1     5               109.47122
+ 
+ 
+            XYZ format geometry
+            -------------------
+     5
+ geometry
+ C                     0.00000000     0.00000000     0.00000000
+ H                    -0.62873455     0.62873455     0.62873455
+ H                     0.62873455    -0.62873455     0.62873455
+ H                    -0.62873455    -0.62873455    -0.62873455
+ H                     0.62873455     0.62873455    -0.62873455
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |     2.05791  |     1.08900
+    3 H                |   1 C                |     2.05791  |     1.08900
+    4 H                |   1 C                |     2.05791  |     1.08900
+    5 H                |   1 C                |     2.05791  |     1.08900
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |   3 H                |   109.47
+    2 H                |   1 C                |   4 H                |   109.47
+    2 H                |   1 C                |   5 H                |   109.47
+    3 H                |   1 C                |   4 H                |   109.47
+    3 H                |   1 C                |   5 H                |   109.47
+    4 H                |   1 C                |   5 H                |   109.47
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          6
+ ==============================================================================
+
+
+
+
+
+ Summary of "b1" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b2" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b3" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+
+ Summary of "b4" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b1" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b1" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./b1.mos
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
+
+
+         Total DFT energy =      -40.098721470454
+      One electron energy =      -79.817762448480
+           Coulomb energy =       32.731732491192
+    Exchange-Corr. energy =       -6.460416727190
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610713
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b2" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b2" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b2.mos
+   Time after variat. SCF:      0.7
+   Time prior to 1st pass:      0.7
+
+
+         Total DFT energy =      -40.098721474766
+      One electron energy =      -79.817417679667
+           Coulomb energy =       32.731340846306
+    Exchange-Corr. energy =       -6.460369855430
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610781
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b3" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b3" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b3.mos
+   Time after variat. SCF:      1.0
+   Time prior to 1st pass:      1.0
+
+
+         Total DFT energy =      -40.098721474784
+      One electron energy =      -79.817393093582
+           Coulomb energy =       32.731313156390
+    Exchange-Corr. energy =       -6.460366751616
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005610778
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            test basis details keyword
+ 
+ 
+                      Basis "ao basis" -> "b4" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "b4" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       25   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+ 
+  Caching 1-el integrals 
+  WARNING: movecs_in_org=project not equal to movecs_in=./b4.mos
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
+
+
+         Total DFT energy =      -40.100836427564
+      One electron energy =      -79.804187567806
+           Coulomb energy =       32.702475992294
+    Exchange-Corr. energy =       -6.446850066076
+ Nuclear repulsion energy =       13.447725214025
+
+ Numeric. integr. density =       10.000005618093
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     e                 0.0          0.0
+                     t1                0.0          0.0
+                     t2                3.0          3.0
+ 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 74, address 0x7fedf6985698:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0x7fedf6985700
+	index for client space:		17581915250195
+	total number of bytes:		268435568
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        25	        55
+	current total bytes		 268435568	         0
+	maximum total bytes		 273176464	  22512552
+	maximum total K-bytes		    273177	     22513
+	maximum total M-bytes		       274	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.6s     wall:        1.6s

QA/tests/carbon-frac-so/carbon-frac-so.nw

@@ -24,7 +24,7 @@ dft
 end
 
 relativistic
- zora
+ zora on
 end
 task sodft energy
 

QA/tests/carbon-frac-so/carbon-frac-so.out

@@ -1,4 +1,4 @@
- argument  1 = carbon-frac-so.nw
+ argument  1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw
 
 
 
@@ -29,7 +29,7 @@ dft
 end
 
 relativistic
- zora
+ zora on
 end
 task sodft energy
 
@@ -43,15 +43,15 @@ task sodft energy
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.3
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2013
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -76,20 +76,21 @@ task sodft energy
            Job information
            ---------------
 
-    hostname        = orion
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Apr 23 12:14:10 2014
+    hostname        = WD86392
+    program         = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem
+    date            = Sat Mar 25 00:04:05 2023
 
-    compiled        = Tue_Apr_22_14:35:59_2014
-    source          = /home/niri/nwchem/nwchem-tddft-grad-merge
-    nwchem branch   = Development
-    nwchem revision = 25498
-    ga revision     = 10472
-    input           = carbon-frac-so.nw
+    compiled        = Sat_Mar_25_00:03:14_2023
+    source          = /Users/edo/nwchem/nwchem-edoapra-master
+    nwchem branch   = 7.2.0
+    nwchem revision = bca010ea
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/carbon-frac-so/carbon-frac-so.nw
     prefix          = carbon-frac-so.
     data base       = ./carbon-frac-so.db
     status          = startup
-    nproc           =        4
+    nproc           =        1
     time left       =     -1s
 
 
@@ -97,10 +98,10 @@ task sodft energy
            Memory information
            ------------------
 
-    heap     =    4194298 doubles =     32.0 Mbytes
-    stack    =    4194303 doubles =     32.0 Mbytes
+    heap     =    4194300 doubles =     32.0 Mbytes
+    stack    =    4194305 doubles =     32.0 Mbytes
     global   =    8388608 doubles =     64.0 Mbytes (distinct from heap & stack)
-    total    =   16777209 doubles =    128.0 Mbytes
+    total    =   16777213 doubles =    128.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -156,9 +157,6 @@ task sodft energy
  geometry
  C                     0.00000000     0.00000000     0.00000000
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-tddft-grad-merge/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -210,8 +208,6 @@ task sodft energy
  C                           6-31G                   5        9   3s2p
 
 
-  WARNING: CD fitting not compatible with spinorbit
-  WARNING: disabling CD fitting
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -234,13 +230,13 @@ task sodft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:     9
                      number of shells:     5
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -267,23 +263,23 @@ task sodft energy
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-10
+          Schwarz screening/accCoul:  1.00D-10
 
  Performing spin-orbit DFT (SO-DFT) calculations
  -----------------------------------------------
@@ -307,7 +303,7 @@ task sodft energy
 
  Grid_pts file          = ./carbon-frac-so.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =      1976
+ Max. records in memory =      9        Max. recs in file   =   1697378
 
 
  Wrote atomic ZORA corrections to ./carbon-frac-so.zora_so
@@ -327,189 +323,223 @@ task sodft energy
  HOMO         =      -0.057689
  LUMO         =      -0.057689
 
-  frac. electrons    5.80000000000000       vs                     6
+  frac. electrons    5.7999999999999989       vs                     6
      tr(P*S):    0.5800000E+01
-   Time prior to 1st pass:      0.6
+   Time prior to 1st pass:      0.2
      tr(P*S):    0.5800000E+01
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        4.16             4156442
-          Stack Space remaining (MW):        4.19             4193204
+           Heap Space remaining (MW):        4.08             4082724
+          Stack Space remaining (MW):        4.19             4193244
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -37.6250568339 -3.76D+01  1.79D-02  2.48D-02     0.6
+ d= 0,ls=0.0,diis     1    -37.6250568656 -3.76D+01  1.79D-02  2.48D-02     0.2
                                                      1.79D-02  2.48D-02
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     2    -37.6421700430 -1.71D-02  4.24D-03  5.27D-03     0.7
+ d= 0,ls=0.5,diis     2    -37.6421700747 -1.71D-02  4.24D-03  5.27D-03     0.2
                                                      4.24D-03  5.27D-03
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     3    -37.6451921975 -3.02D-03  1.45D-03  6.24D-04     0.8
+ d= 0,ls=0.5,diis     3    -37.6451922292 -3.02D-03  1.45D-03  6.24D-04     0.2
                                                      1.45D-03  6.24D-04
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     4    -37.6456146342 -4.22D-04  4.74D-04  7.63D-05     0.8
+ d= 0,ls=0.5,diis     4    -37.6456146659 -4.22D-04  4.74D-04  7.63D-05     0.2
                                                      4.74D-04  7.63D-05
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     5    -37.6456749242 -6.03D-05  1.72D-04  1.05D-05     0.9
+ d= 0,ls=0.5,diis     5    -37.6456749242 -6.03D-05  1.72D-04  1.05D-05     0.2
                                                      1.72D-04  1.05D-05
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     6    -37.6456843334 -9.41D-06  6.51D-05  1.54D-06     0.9
+ d= 0,ls=0.5,diis     6    -37.6456843334 -9.41D-06  6.51D-05  1.54D-06     0.3
                                                      6.51D-05  1.54D-06
   Singularity in Pulay matrix. Error and Fock matrices removed. 
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     7    -37.6456858388 -1.51D-06  2.55D-05  2.33D-07     1.0
+ d= 0,ls=0.5,diis     7    -37.6456858388 -1.51D-06  2.55D-05  2.33D-07     0.3
                                                      2.55D-05  2.33D-07
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     8    -37.6456860838 -2.45D-07  1.02D-05  3.64D-08     1.0
+ d= 0,ls=0.5,diis     8    -37.6456860838 -2.45D-07  1.02D-05  3.64D-08     0.3
                                                      1.02D-05  3.64D-08
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
      tr(P*S):    0.5800000E+01
- d= 0,ls=0.5,diis     9    -37.6456861241 -4.03D-08  4.10D-06  5.82D-09     1.1
+ d= 0,ls=0.5,diis     9    -37.6456861241 -4.03D-08  4.10D-06  5.82D-09     0.3
                                                      4.10D-06  5.82D-09
+  zoraso: enough mem for repl
 
 
-         Total DFT energy =    -37.645686130828
-      One electron energy =    -49.839700217438
-           Coulomb energy =     17.152774907349
-    Exchange-Corr. energy =     -4.958760820740
- Nuclear repulsion energy =      0.000000000000
+      Total SO-DFT energy =      -37.645686130829
+      One electron energy =      -49.839700217438
+           Coulomb energy =       17.152774907348
+    Exchange-Corr. energy =       -4.958760820739
+ Nuclear repulsion energy =        0.000000000000
 
-       Scaling correction =      0.009027622823
+       Scaling correction =        0.009027622823
 
- Numeric. integr. density =      5.799999590183
+ Numeric. integr. density =        5.799999590183
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    2  Occ=1.000000D+00  E=-1.049214D+01
-              MO Center= -2.9D-16, -3.0D-16, -2.9D-16, r^2= 2.5D-02
+ Vector    1  Occ=1.000000D+00  E=-1.049214D+01
+              MO Center= -1.6D-18, -2.0D-18, -1.8D-18, r^2= 2.8D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     1    -0.943241   0.318301  1 C  s          
+     1    -0.995500   0.000000  1 C  s                  2    -0.027118  -0.000000  1 C  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.049214D+01
+              MO Center= -5.2D-38,  5.6D-37,  2.0D-37, r^2= 2.5D-33
+  Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
+  ----     -------------------  ------------         ----     -------------------  ------------
+    10     0.995500   0.000405  1 C  s                 11     0.027118   0.000011  1 C  s          
 
  Vector    3  Occ=1.000000D+00  E=-6.466583D-01
-              MO Center= -2.3D-20, -5.4D-21, -1.7D-20, r^2= 3.9D-08
+              MO Center=  3.1D-16, -4.4D-17,  4.6D-17, r^2= 8.0D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    15    -0.566236   0.000000  1 C  s                 11    -0.508125   0.000000  1 C  s          
-    10     0.232249   0.000000  1 C  s          
+     6     0.566236   0.000000  1 C  s                  2     0.508125  -0.000000  1 C  s          
+     1    -0.232249  -0.000000  1 C  s          
 
  Vector    4  Occ=1.000000D+00  E=-6.466583D-01
-              MO Center= -1.1D-14, -1.1D-14, -1.1D-14, r^2= 8.0D-02
+              MO Center=  6.6D-36, -1.9D-35, -3.6D-35, r^2= 6.0D-31
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     6    -0.178855  -0.537247  1 C  s                  2    -0.160500  -0.482111  1 C  s          
-     1     0.073360   0.220359  1 C  s          
+    15     0.566184  -0.007688  1 C  s                 11     0.508078  -0.006899  1 C  s          
+    10    -0.232228   0.003153  1 C  s          
 
  Vector    5  Occ=3.000000D-01  E=-2.398775D-01
-              MO Center=  3.7D-14,  5.0D-27,  4.3D-17, r^2= 3.3D-01
+              MO Center= -1.2D-16,  5.7D-18, -1.3D-17, r^2= 3.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     4     0.000000  -0.368970  1 C  py                 3     0.368970   0.000000  1 C  px         
-    14    -0.368970   0.000000  1 C  pz                 8     0.000000  -0.281079  1 C  py         
-     7     0.281079   0.000000  1 C  px                18    -0.281079   0.000000  1 C  pz         
+     3    -0.366227   0.018098  1 C  px                 4     0.018098   0.366227  1 C  py         
+    14     0.366227  -0.018098  1 C  pz                 7    -0.278990   0.013787  1 C  px         
+     8     0.013787   0.278990  1 C  py                18     0.278990  -0.013787  1 C  pz         
+    12    -0.040960   0.003956  1 C  px                13    -0.003956  -0.040960  1 C  py         
+     5    -0.040960   0.003956  1 C  pz                16    -0.031203   0.003014  1 C  px         
 
  Vector    6  Occ=3.000000D-01  E=-2.398775D-01
-              MO Center= -4.1D-17,  7.6D-27,  1.4D-15, r^2= 1.4D-02
+              MO Center=  1.0D-18, -8.8D-19, -8.6D-18, r^2= 1.8D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    13     0.361213  -0.075256  1 C  py                12    -0.075256  -0.361213  1 C  px         
-     5    -0.075256  -0.361213  1 C  pz                17     0.275170  -0.057330  1 C  py         
-    16    -0.057330  -0.275170  1 C  px                 9    -0.057330  -0.275170  1 C  pz         
+    12     0.265113  -0.253308  1 C  px                13     0.253308   0.265113  1 C  py         
+     5     0.265113  -0.253308  1 C  pz                16     0.201962  -0.192968  1 C  px         
+    17     0.192968   0.201962  1 C  py                 9     0.201962  -0.192968  1 C  pz         
+    14     0.031053  -0.027001  1 C  pz                 3    -0.031053   0.027001  1 C  px         
+     4     0.027001   0.031053  1 C  py                18     0.023656  -0.020570  1 C  pz         
 
  Vector    7  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center=  9.4D-15,  4.1D-15,  2.0D-14, r^2= 1.3D-01
+              MO Center= -8.4D-17,  1.9D-17,  4.9D-17, r^2= 4.2D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    13    -0.031668   0.496895  1 C  py                17    -0.024169   0.379226  1 C  py         
-    12    -0.290347  -0.084619  1 C  px                16    -0.221591  -0.064580  1 C  px         
-     5    -0.206547   0.052951  1 C  pz                 9    -0.157635   0.040412  1 C  pz         
+     4     0.079557  -0.443348  1 C  py                 3    -0.351603  -0.013689  1 C  px         
+     8     0.060717  -0.338360  1 C  py                 7    -0.268341  -0.010447  1 C  px         
+     5     0.206790  -0.002893  1 C  pz                 9     0.157821  -0.002208  1 C  pz         
+    12    -0.146819   0.016069  1 C  px                14     0.091745   0.065868  1 C  pz         
+    16    -0.112051   0.012264  1 C  px                18     0.070019   0.050270  1 C  pz         
 
  Vector    8  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center=  1.4D-14,  2.9D-16, -3.0D-16, r^2= 1.3D-01
+              MO Center= -1.2D-16, -1.3D-17, -7.9D-17, r^2= 4.8D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    14    -0.520254   0.000000  1 C  pz                18    -0.397054   0.000000  1 C  pz         
-     4    -0.004713   0.288255  1 C  py                 3    -0.231999   0.004713  1 C  px         
-     8    -0.003597   0.219994  1 C  py                 7    -0.177060   0.003597  1 C  px         
+    14     0.379838   0.042548  1 C  pz                 3     0.371334   0.002880  1 C  px         
+    18     0.289889   0.032472  1 C  pz                 7     0.283399   0.002198  1 C  px         
+    12    -0.242869   0.058210  1 C  px                 5     0.236950   0.001966  1 C  pz         
+    16    -0.185356   0.044425  1 C  px                 9     0.180839   0.001500  1 C  pz         
+    13     0.060176   0.005919  1 C  py                17     0.045926   0.004517  1 C  py         
 
  Vector    9  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center=  5.5D-14, -6.4D-15,  3.5D-14, r^2= 4.7D-01
+              MO Center= -6.6D-18, -6.8D-18, -4.3D-18, r^2= 4.4D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     3     0.365939   0.042505  1 C  px                 4    -0.042505   0.333843  1 C  py         
-    12    -0.288270  -0.045061  1 C  px                 7     0.279282   0.032440  1 C  px         
-     8    -0.032440   0.254787  1 C  py                 5     0.235748  -0.059084  1 C  pz         
-    16    -0.220006  -0.034390  1 C  px                 9     0.179922  -0.045092  1 C  pz         
+    13    -0.297207  -0.363166  1 C  py                17    -0.226826  -0.277166  1 C  py         
+    12     0.307984  -0.158171  1 C  px                16     0.235051  -0.120715  1 C  px         
+    14     0.135697   0.096573  1 C  pz                 5     0.055182  -0.139035  1 C  pz         
+    18     0.103563   0.073704  1 C  pz                 9     0.042114  -0.106111  1 C  pz         
+     4     0.087815  -0.050465  1 C  py                 3     0.085232   0.008759  1 C  px         
 
  Vector   10  Occ=3.000000D-01  E=-2.396177D-01
-              MO Center= -1.7D-14,  5.8D-15,  2.7D-14, r^2= 5.8D-01
+              MO Center= -9.1D-19,  4.4D-18,  3.1D-18, r^2= 1.1D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     5    -0.407466  -0.035559  1 C  pz                 9    -0.310975  -0.027138  1 C  pz         
-    12     0.306022   0.039337  1 C  px                 3     0.250837   0.087930  1 C  px         
-     4    -0.087930   0.237605  1 C  py                16     0.233554   0.030022  1 C  px         
-     7     0.191437   0.067108  1 C  px                 8    -0.067108   0.181338  1 C  py         
+     5    -0.123483   0.367871  1 C  pz                 9    -0.094241   0.280757  1 C  pz         
+    14     0.200252  -0.212577  1 C  pz                12     0.196647  -0.170711  1 C  px         
+     4    -0.173542  -0.164210  1 C  py                18     0.152831  -0.162237  1 C  pz         
+    13     0.197160  -0.073164  1 C  py                16     0.150080  -0.130285  1 C  px         
+     8    -0.132446  -0.125324  1 C  py                17     0.150471  -0.055839  1 C  py         
 
  Vector   11  Occ=0.000000D+00  E= 9.795197D-01
-              MO Center=  5.0D-14, -6.1D-26, -3.5D-13, r^2= 5.9D-01
+              MO Center= -2.4D-18, -8.5D-19, -1.3D-16, r^2= 5.0D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     9    -0.613551   0.174754  1 C  pz                17    -0.174754  -0.613551  1 C  py         
-    16    -0.613551   0.174754  1 C  px                 5     0.569702  -0.162265  1 C  pz         
-    13     0.162265   0.569702  1 C  py                12     0.569702  -0.162265  1 C  px         
+    17    -0.293696  -0.572851  1 C  py                16    -0.572851   0.293696  1 C  px         
+     9    -0.572851   0.293696  1 C  pz                13     0.272706   0.531911  1 C  py         
+    12     0.531911  -0.272706  1 C  px                 5     0.531911  -0.272706  1 C  pz         
 
  Vector   12  Occ=0.000000D+00  E= 9.795197D-01
-              MO Center= -5.1D-13,  1.0D-25, -6.6D-14, r^2= 6.3D-01
+              MO Center= -4.5D-15,  3.5D-15,  9.8D-18, r^2= 6.3D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     8     0.000000  -0.637953  1 C  py                18    -0.637953   0.000000  1 C  pz         
-     7     0.637953   0.000000  1 C  px                 4     0.000000   0.592360  1 C  py         
-    14     0.592360   0.000000  1 C  pz                 3    -0.592360   0.000000  1 C  px         
+     8    -0.392716  -0.510087  1 C  py                 7     0.510087  -0.392716  1 C  px         
+    18    -0.510087   0.392716  1 C  pz                 4     0.364650   0.473633  1 C  py         
+     3    -0.473633   0.364650  1 C  px                14     0.473633  -0.364650  1 C  pz         
 
  Vector   13  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center= -9.0D-14, -3.7D-14, -1.6D-13, r^2= 1.7D-01
+              MO Center= -2.9D-16,  1.3D-16,  2.7D-16, r^2= 6.5D-02
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    16     0.836243  -0.082601  1 C  px                12    -0.776863   0.076735  1 C  px         
-    17     0.169668  -0.550342  1 C  py                13    -0.157620   0.511263  1 C  py         
-     9    -0.285901   0.252269  1 C  pz                 5     0.265600  -0.234356  1 C  pz         
-     8    -0.066015  -0.160434  1 C  py                 7    -0.159654   0.066015  1 C  px         
-     4     0.061328   0.149042  1 C  py                 3     0.148317  -0.061328  1 C  px         
+    16    -0.806616  -0.002580  1 C  px                12     0.749339   0.002397  1 C  px         
+    17    -0.187837   0.673653  1 C  py                13     0.174499  -0.625818  1 C  py         
+     9     0.132963  -0.185257  1 C  pz                 5    -0.123521   0.172102  1 C  pz         
+     7    -0.144024  -0.095714  1 C  px                 3     0.133797   0.088918  1 C  px         
+     8     0.062678  -0.127206  1 C  py                 4    -0.058228   0.118173  1 C  py         
 
  Vector   14  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center=  7.2D-14,  3.0D-15, -1.3D-13, r^2= 5.6D-01
+              MO Center= -5.3D-15,  2.7D-15,  3.3D-16, r^2= 6.7D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     9    -0.533907  -0.475501  1 C  pz                 5     0.495995   0.441736  1 C  pz         
-    17    -0.492904   0.197551  1 C  py                13     0.457904  -0.183523  1 C  py         
-     8     0.012155   0.469429  1 C  py                 4    -0.011292  -0.436096  1 C  py         
-    16     0.336356  -0.017403  1 C  px                12    -0.312471   0.016167  1 C  px         
-     7     0.288082  -0.012155  1 C  px                 3    -0.267625   0.011292  1 C  px         
+     7     0.589610   0.522865  1 C  px                 3    -0.547743  -0.485737  1 C  px         
+     8    -0.300024   0.642604  1 C  py                 4     0.278719  -0.596974  1 C  py         
+    18    -0.052994   0.222841  1 C  pz                14     0.049231  -0.207018  1 C  pz         
+    17    -0.112192   0.157916  1 C  py                13     0.104226  -0.146702  1 C  py         
+    16    -0.121761   0.001841  1 C  px                 9    -0.036155  -0.114033  1 C  pz         
 
  Vector   15  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center= -2.6D-13, -5.1D-14, -2.1D-13, r^2= 3.0D-01
+              MO Center= -2.1D-15,  2.7D-15, -2.4D-15, r^2= 5.8D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-     8     0.067171   0.756032  1 C  py                 4    -0.062401  -0.702347  1 C  py         
-    17     0.368809  -0.256182  1 C  py                13    -0.342620   0.237991  1 C  py         
-     9     0.271730   0.309020  1 C  pz                18    -0.408972   0.000000  1 C  pz         
-     5    -0.252435  -0.287077  1 C  pz                14     0.379931   0.000000  1 C  pz         
-     7     0.347061  -0.067171  1 C  px                 3    -0.322416   0.062401  1 C  px         
+     9     0.354408   0.502198  1 C  pz                18     0.366991  -0.478922  1 C  pz         
+     5    -0.329242  -0.466537  1 C  pz                14    -0.340932   0.444915  1 C  pz         
+     8    -0.399653  -0.061253  1 C  py                17     0.377564  -0.084650  1 C  py         
+     4     0.371274   0.056903  1 C  py                13    -0.350754   0.078639  1 C  py         
+     7     0.305739  -0.079269  1 C  px                16    -0.269757  -0.124634  1 C  px         
 
  Vector   16  Occ=0.000000D+00  E= 9.799505D-01
-              MO Center= -7.0D-13, -3.4D-14, -1.7D-14, r^2= 9.0D-01
+              MO Center= -1.2D-15,  1.6D-15,  1.4D-15, r^2= 3.6D-01
   Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
   ----     -------------------  ------------         ----     -------------------  ------------
-    18    -0.792841   0.000000  1 C  pz                 7    -0.767716   0.037494  1 C  px         
-    14     0.736543   0.000000  1 C  pz                 3     0.713201  -0.034832  1 C  px         
+    18     0.447826  -0.458589  1 C  pz                 9    -0.277525  -0.554621  1 C  pz         
+    14    -0.416027   0.426026  1 C  pz                 5     0.257819   0.515238  1 C  pz         
+    17    -0.385396   0.062263  1 C  py                 8    -0.314053  -0.208746  1 C  py         
+    13     0.358030  -0.057842  1 C  py                 4     0.291752   0.193923  1 C  py         
+     7     0.239080  -0.144537  1 C  px                16     0.215262   0.169225  1 C  px         
+
+ Vector   17  Occ=0.000000D+00  E= 1.031823D+00
+              MO Center=  1.3D-14, -1.1D-14,  4.3D-16, r^2= 1.8D+00
+  Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
+  ----     -------------------  ------------         ----     -------------------  ------------
+     2    -1.650489  -0.000000  1 C  s                  6     1.618332   0.000000  1 C  s          
+     1     0.074673   0.000000  1 C  s          
+
+ Vector   18  Occ=0.000000D+00  E= 1.031823D+00
+              MO Center=  1.6D-33, -4.5D-33, -6.9D-32, r^2= 1.2D-28
+  Bfn.         Coefficient        Function           Bfn.         Coefficient        Function  
+  ----     -------------------  ------------         ----     -------------------  ------------
+    11     1.181258  -1.152711  1 C  s                 15    -1.158244   1.130253  1 C  s          
+    10    -0.053444   0.052152  1 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -526,29 +556,12 @@ task sodft energy
       <S2> =      0.7300 (Exact =     0.0000)
 
 
- Task  times  cpu:        1.1s     wall:        1.9s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
+ Task  times  cpu:        0.3s     wall:        0.3s
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1269     1269     3750     2450      787        0        0      256     
-number of processes/call 1.30e+00 1.37e+00 1.07e+00 0.00e+00 0.00e+00
-bytes total:             1.36e+06 1.02e+06 5.26e+05 0.00e+00 0.00e+00 2.05e+03
-bytes remote:            4.44e+05 3.42e+05 8.06e+03 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 57680 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -557,43 +570,70 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        19	        58
+	maximum number of blocks	        20	        59
 	current total bytes		         0	         0
-	maximum total bytes		    302888	  22510360
-	maximum total K-bytes		       303	     22511
+	maximum total bytes		    892768	  22517096
+	maximum total K-bytes		       893	     22518
 	maximum total M-bytes		         1	        23
 
 
+                                NWChem Input Module
+                                -------------------
+
+
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-          F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I . Fann,
-     H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
-     K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski , T. Clark, D. Clerc,
-      H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-      A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
    R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                                A. Wong, Z. Zhang.
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:        1.2s     wall:        2.1s
+ Total times  cpu:        0.3s     wall:        0.3s

QA/tests/carbon_fon/carbon_fon.nw

@@ -44,7 +44,7 @@ fon partial 6 electrons 1.8 filled 4
 end
 
 relativistic 
- zora
+ zora on
 end
 
 task sodft energy

QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out

@@ -1,5 +1,4 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
 
 
 
@@ -46,7 +45,7 @@ task dft property
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -79,17 +78,17 @@ task dft property
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Sat Oct 22 17:54:12 2022
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 16:08:16 2023
 
-    compiled        = Sat_Oct_22_17:54:05_2022
-    source          = /Users/edo/nwchem/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-4191-g39d87d64de
+    compiled        = Wed_Aug_09_15:56:44_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
     prefix          = ch3f_notrans_cosmo_dat.
     data base       = ./ch3f_notrans_cosmo_dat.db
     status          = startup
@@ -101,10 +100,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   26214396 doubles =    200.0 Mbytes
-    stack    =   26214401 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857597 doubles =    800.0 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -320,19 +319,19 @@ task dft property
  h                           6-311G                  3        3   3s
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -458,187 +457,187 @@ task dft property
  LUMO         =       0.112239
 
   WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_notrans_cosmo_dat.movecs
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
 
  Grid_pts file          = ./ch3f_notrans_cosmo_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     24        Max. recs in file   = 337750284
+ Max. records in memory =     24        Max. recs in file   =    515876
 
- Grid integrated density:      17.999998193171
+ Grid integrated density:      17.999997563682
  Requested integration accuracy:   0.10E-06
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  54
+           Heap Space remaining (MW):       25.92            25917084
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.7045926763 -1.77D+02  1.78D-02  5.05D-01     0.4
- Grid integrated density:      17.999998115194
+ d= 0,ls=0.0,diis     1   -139.7045923945 -1.77D+02  1.78D-02  5.05D-01     0.5
+ Grid integrated density:      17.999997611128
  Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     2   -139.6932239303  1.14D-02  1.02D-02  6.68D-01     0.5
- d= 0,ls=0.0,diis     3   -139.7494357159 -5.62D-02  1.59D-03  3.42D-02     0.7
- d= 0,ls=0.0,diis     4   -139.7513770007 -1.94D-03  6.05D-04  1.59D-03     0.9
- d= 0,ls=0.0,diis     5   -139.7515473793 -1.70D-04  1.23D-04  7.02D-05     1.1
+ d= 0,ls=0.0,diis     2   -139.6932236098  1.14D-02  1.02D-02  6.68D-01     0.7
+ d= 0,ls=0.0,diis     3   -139.7494357241 -5.62D-02  1.59D-03  3.42D-02     0.9
+ d= 0,ls=0.0,diis     4   -139.7513769991 -1.94D-03  6.05D-04  1.59D-03     1.1
+ d= 0,ls=0.0,diis     5   -139.7515473794 -1.70D-04  1.23D-04  7.02D-05     1.3
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.7515542170 -6.84D-06  5.14D-06  8.52D-08     1.3
- d= 0,ls=0.0,diis     7   -139.7515542263 -9.24D-09  3.96D-07  1.74D-10     1.5
+ d= 0,ls=0.0,diis     6   -139.7515542172 -6.84D-06  5.14D-06  8.51D-08     1.5
+ d= 0,ls=0.0,diis     7   -139.7515542264 -9.24D-09  3.96D-07  1.74D-10     1.7
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        0.00                  30
+           Heap Space remaining (MW):       25.92            25916724
           Stack Space remaining (MW):       26.21            26214036
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7565959292 -5.04D-03  2.68D-03  2.05D-03     1.7
- d= 0,ls=0.0,diis     2   -139.7571550088 -5.59D-04  5.03D-04  1.62D-03     1.9
- d= 0,ls=0.0,diis     3   -139.7572609621 -1.06D-04  1.57D-04  2.38D-04     2.1
- d= 0,ls=0.0,diis     4   -139.7572753085 -1.43D-05  4.60D-05  4.98D-06     2.3
- d= 0,ls=0.0,diis     5   -139.7572757251 -4.17D-07  1.58D-05  1.67D-06     2.5
- d= 0,ls=0.0,diis     6   -139.7572759214 -1.96D-07  6.93D-07  1.24D-09     2.7
- d= 0,ls=0.0,diis     7   -139.7572759216 -1.66D-10  4.96D-08  5.04D-12     2.9
+ d= 0,ls=0.0,diis     1   -139.7565955952 -5.04D-03  2.68D-03  2.05D-03     1.9
+ d= 0,ls=0.0,diis     2   -139.7571545928 -5.59D-04  5.03D-04  1.62D-03     2.1
+ d= 0,ls=0.0,diis     3   -139.7572605342 -1.06D-04  1.56D-04  2.38D-04     2.3
+ d= 0,ls=0.0,diis     4   -139.7572748785 -1.43D-05  4.60D-05  4.97D-06     2.5
+ d= 0,ls=0.0,diis     5   -139.7572752950 -4.17D-07  1.58D-05  1.67D-06     2.7
+ d= 0,ls=0.0,diis     6   -139.7572754914 -1.96D-07  6.93D-07  1.24D-09     2.9
+ d= 0,ls=0.0,diis     7   -139.7572754916 -1.66D-10  4.96D-08  5.04D-12     3.1
 
 
-         Total DFT energy =     -139.757275921600
-      One electron energy =     -266.795165564458
-           Coulomb energy =      106.566272292473
-    Exchange-Corr. energy =      -17.043383454389
+         Total DFT energy =     -139.757275491551
+      One electron energy =     -266.795150021444
+           Coulomb energy =      106.566264315159
+    Exchange-Corr. energy =      -17.043382970295
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097598209869
+             COSMO energy =        0.097590590123
 
- Numeric. integr. density =       18.000000076656
+ Numeric. integr. density =       18.000000076830
 
-     Total iterative time =      2.7s
+     Total iterative time =      3.0s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.751554226274
-                 sol phase energy =      -139.757275921600
- (electrostatic) solvation energy =         0.005721695325 (    3.59 kcal/mol)
+                 gas phase energy =      -139.751554226393
+                 sol phase energy =      -139.757275491551
+ (electrostatic) solvation energy =         0.005721265158 (    3.59 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
  Vector    1  Occ=2.000000D+00  E=-2.464865D+01
-              MO Center= -1.5D-08, -5.8D-14,  1.4D+00, r^2= 1.2D-02
+              MO Center= -1.5D-08, -6.8D-14,  1.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.547666  2 F  s                 15      0.471991  2 F  s          
 
  Vector    2  Occ=2.000000D+00  E=-1.023419D+01
-              MO Center= -1.4D-07,  2.5D-15,  1.8D-04, r^2= 2.8D-02
+              MO Center= -1.4D-07,  3.9D-14,  1.8D-04, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.562836  1 C  s                  2      0.464022  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.197581D+00
-              MO Center= -7.6D-06, -2.8D-11,  1.2D+00, r^2= 4.2D-01
+ Vector    3  Occ=2.000000D+00  E=-1.197580D+00
+              MO Center= -7.6D-06, -2.4D-11,  1.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.575399  2 F  s                 23      0.461267  2 F  s          
-    15     -0.194599  2 F  s                  6      0.139422  1 C  s          
+    15     -0.194598  2 F  s                  6      0.139423  1 C  s          
     14     -0.120328  2 F  s                 22     -0.079938  2 F  pz         
      9      0.065770  1 C  pz                 2     -0.052891  1 C  s          
-    26     -0.050586  2 F  pz                 5      0.046534  1 C  pz         
+    26     -0.050587  2 F  pz                 5      0.046534  1 C  pz         
 
- Vector    4  Occ=2.000000D+00  E=-7.014048D-01
-              MO Center= -2.6D-04,  2.8D-10,  1.2D-01, r^2= 1.3D+00
+ Vector    4  Occ=2.000000D+00  E=-7.014053D-01
+              MO Center= -2.6D-04,  3.3D-10,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.466556  1 C  s                 10      0.310669  1 C  s          
-    23     -0.221185  2 F  s                 19     -0.191486  2 F  s          
-     2     -0.166925  1 C  s                 22     -0.129167  2 F  pz         
-     1     -0.104746  1 C  s                 18     -0.091249  2 F  pz         
+    23     -0.221184  2 F  s                 19     -0.191487  2 F  s          
+     2     -0.166925  1 C  s                 22     -0.129166  2 F  pz         
+     1     -0.104746  1 C  s                 18     -0.091248  2 F  pz         
     30      0.090863  4 H  s                 33      0.090863  5 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.860609D-01
-              MO Center= -1.5D-02, -6.1D-09,  8.7D-01, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-4.860605D-01
+              MO Center= -1.5D-02, -8.1D-09,  8.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355216  2 F  pz                26      0.327974  2 F  pz         
+    22      0.355216  2 F  pz                26      0.327973  2 F  pz         
     18      0.248958  2 F  pz                 9     -0.244002  1 C  pz         
-     5     -0.155821  1 C  pz                10      0.130300  1 C  s          
-    23      0.116947  2 F  s                 19      0.110442  2 F  s          
-    13     -0.060782  1 C  pz                30      0.058466  4 H  s          
+     5     -0.155821  1 C  pz                10      0.130297  1 C  s          
+    23      0.116949  2 F  s                 19      0.110444  2 F  s          
+    13     -0.060783  1 C  pz                30      0.058467  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-4.851368D-01
-              MO Center=  1.2D-01, -2.2D-07,  5.0D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-4.851369D-01
+              MO Center=  1.2D-01, -1.0D-07,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.274220  2 F  px                 7      0.265890  1 C  px         
-    24      0.246246  2 F  px                16      0.193093  2 F  px         
+    20      0.274217  2 F  px                 7      0.265891  1 C  px         
+    24      0.246243  2 F  px                16      0.193092  2 F  px         
     11      0.172357  1 C  px                 3      0.168290  1 C  px         
-    28      0.131098  3 H  s                 27      0.124646  3 H  s          
-    31     -0.062322  4 H  s                 34     -0.062323  5 H  s          
+    28      0.131100  3 H  s                 27      0.124648  3 H  s          
+    31     -0.062322  4 H  s                 34     -0.062322  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-4.851174D-01
-              MO Center= -1.1D-01,  2.3D-07,  5.0D-01, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-4.851175D-01
+              MO Center= -1.1D-01,  1.1D-07,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274470  2 F  py                 8      0.266089  1 C  py         
-    25      0.246521  2 F  py                17      0.193277  2 F  py         
-    12      0.172362  1 C  py                 4      0.168426  1 C  py         
-    31      0.111798  4 H  s                 34     -0.111798  5 H  s          
+    21      0.274468  2 F  py                 8      0.266090  1 C  py         
+    25      0.246519  2 F  py                17      0.193276  2 F  py         
+    12      0.172362  1 C  py                 4      0.168427  1 C  py         
+    31      0.111799  4 H  s                 34     -0.111799  5 H  s          
     30      0.106100  4 H  s                 33     -0.106100  5 H  s          
 
  Vector    8  Occ=2.000000D+00  E=-3.450884D-01
-              MO Center=  1.3D-01,  6.5D-08,  6.9D-01, r^2= 1.5D+00
+              MO Center=  1.3D-01, -4.4D-09,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379492  2 F  px                20      0.355241  2 F  px         
-    16      0.256951  2 F  px                28     -0.223986  3 H  s          
-     7     -0.205356  1 C  px                 3     -0.135559  1 C  px         
-    27     -0.129996  3 H  s                 31      0.111938  4 H  s          
-    34      0.111938  5 H  s                 29     -0.095867  3 H  s          
+    24      0.379493  2 F  px                20      0.355243  2 F  px         
+    16      0.256952  2 F  px                28     -0.223986  3 H  s          
+     7     -0.205354  1 C  px                 3     -0.135557  1 C  px         
+    27     -0.129995  3 H  s                 31      0.111938  4 H  s          
+    34      0.111938  5 H  s                 29     -0.095868  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.450756D-01
-              MO Center= -1.3D-01, -6.5D-08,  6.9D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.450755D-01
+              MO Center= -1.3D-01,  4.1D-09,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379413  2 F  py                21      0.355209  2 F  py         
-    17      0.256921  2 F  py                 8     -0.205415  1 C  py         
-    31     -0.194059  4 H  s                 34      0.194059  5 H  s          
-     4     -0.135603  1 C  py                30     -0.112591  4 H  s          
-    33      0.112591  5 H  s                 32     -0.083035  4 H  s          
+    25      0.379414  2 F  py                21      0.355211  2 F  py         
+    17      0.256922  2 F  py                 8     -0.205413  1 C  py         
+    31     -0.194058  4 H  s                 34      0.194058  5 H  s          
+     4     -0.135602  1 C  py                30     -0.112590  4 H  s          
+    33      0.112590  5 H  s                 32     -0.083036  4 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 6.108267D-02
-              MO Center=  7.4D-05, -1.2D-10, -3.8D-01, r^2= 4.7D+00
+ Vector   10  Occ=0.000000D+00  E= 6.108169D-02
+              MO Center=  7.4D-05, -1.7D-10, -3.8D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.817714  1 C  s                 29     -0.912574  3 H  s          
-    32     -0.912502  4 H  s                 35     -0.912502  5 H  s          
-    13     -0.504392  1 C  pz                 6      0.183342  1 C  s          
-    23      0.142030  2 F  s                  9     -0.112033  1 C  pz         
-     5     -0.088694  1 C  pz                 2     -0.083357  1 C  s          
+    10      1.817724  1 C  s                 29     -0.912576  3 H  s          
+    32     -0.912504  4 H  s                 35     -0.912504  5 H  s          
+    13     -0.504381  1 C  pz                 6      0.183343  1 C  s          
+    23      0.142022  2 F  s                  9     -0.112031  1 C  pz         
+     5     -0.088693  1 C  pz                 2     -0.083358  1 C  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.007993D-01
-              MO Center= -2.5D-03,  4.7D-10,  3.9D-02, r^2= 2.3D+00
+ Vector   11  Occ=0.000000D+00  E= 1.007988D-01
+              MO Center= -2.5D-03,  5.3D-10,  3.9D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.058374  1 C  pz                23     -0.826502  2 F  s          
-    10      0.816795  1 C  s                 26      0.498687  2 F  pz         
-     9      0.274827  1 C  pz                22      0.211809  2 F  pz         
-     6      0.194611  1 C  s                 32     -0.171309  4 H  s          
-    35     -0.171309  5 H  s                 19     -0.169911  2 F  s          
+    13      1.058380  1 C  pz                23     -0.826503  2 F  s          
+    10      0.816775  1 C  s                 26      0.498686  2 F  pz         
+     9      0.274826  1 C  pz                22      0.211810  2 F  pz         
+     6      0.194610  1 C  s                 32     -0.171301  4 H  s          
+    35     -0.171301  5 H  s                 19     -0.169911  2 F  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.198896D-01
-              MO Center=  7.3D-01,  4.8D-08, -4.8D-01, r^2= 4.3D+00
+ Vector   12  Occ=0.000000D+00  E= 1.198885D-01
+              MO Center=  7.3D-01, -1.9D-08, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.984227  3 H  s                 11     -1.078202  1 C  px         
-    32     -0.991189  4 H  s                 35     -0.991188  5 H  s          
+    29      1.984227  3 H  s                 11     -1.078203  1 C  px         
+    32     -0.991189  4 H  s                 35     -0.991189  5 H  s          
      7     -0.254555  1 C  px                 3     -0.176502  1 C  px         
-    24      0.104519  2 F  px                28      0.060313  3 H  s          
+    24      0.104520  2 F  px                28      0.060313  3 H  s          
     27      0.032287  3 H  s                 31     -0.030694  4 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.199030D-01
-              MO Center= -7.3D-01, -4.8D-08, -4.8D-01, r^2= 4.3D+00
+ Vector   13  Occ=0.000000D+00  E= 1.199019D-01
+              MO Center= -7.3D-01,  1.9D-08, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.718375  4 H  s                 35     -1.718375  5 H  s          
@@ -647,168 +646,168 @@ task dft property
     31      0.053453  4 H  s                 34     -0.053453  5 H  s          
     30      0.027960  4 H  s                 33     -0.027960  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 3.127031D-01
-              MO Center=  2.2D-01,  5.8D-08,  4.1D-03, r^2= 2.9D+00
+ Vector   14  Occ=0.000000D+00  E= 3.127024D-01
+              MO Center=  2.2D-01,  4.4D-08,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586482  1 C  py                31     -1.134222  4 H  s          
-    34      1.134222  5 H  s                 25     -0.269674  2 F  py         
-    32      0.178241  4 H  s                 35     -0.178241  5 H  s          
+    12      1.586481  1 C  py                31     -1.134222  4 H  s          
+    34      1.134222  5 H  s                 25     -0.269675  2 F  py         
+    32      0.178242  4 H  s                 35     -0.178242  5 H  s          
     21     -0.103190  2 F  py                17     -0.083435  2 F  py         
     30     -0.076607  4 H  s                 33      0.076607  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 3.128081D-01
-              MO Center= -2.2D-01, -5.8D-08,  4.1D-03, r^2= 2.9D+00
+ Vector   15  Occ=0.000000D+00  E= 3.128075D-01
+              MO Center= -2.2D-01, -4.4D-08,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587171  1 C  px                28     -1.310295  3 H  s          
+    11      1.587170  1 C  px                28     -1.310295  3 H  s          
     31      0.654678  4 H  s                 34      0.654677  5 H  s          
-    24     -0.269727  2 F  px                29      0.205037  3 H  s          
-    20     -0.103218  2 F  px                32     -0.101840  4 H  s          
-    35     -0.101840  5 H  s                 27     -0.088588  3 H  s          
+    24     -0.269728  2 F  px                29      0.205038  3 H  s          
+    20     -0.103218  2 F  px                32     -0.101841  4 H  s          
+    35     -0.101841  5 H  s                 27     -0.088588  3 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 4.317586D-01
-              MO Center=  1.6D-04, -1.4D-10, -1.3D-02, r^2= 2.0D+00
+ Vector   16  Occ=0.000000D+00  E= 4.317580D-01
+              MO Center=  1.6D-04, -9.4D-11, -1.3D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222318  1 C  pz                 9     -0.792217  1 C  pz         
-     6     -0.517597  1 C  s                 28      0.408550  3 H  s          
-    31      0.407654  4 H  s                 34      0.407654  5 H  s          
-    10     -0.372485  1 C  s                 23     -0.310907  2 F  s          
-     5     -0.270173  1 C  pz                22     -0.235416  2 F  pz         
+    13      1.222316  1 C  pz                 9     -0.792215  1 C  pz         
+     6     -0.517597  1 C  s                 28      0.408558  3 H  s          
+    31      0.407663  4 H  s                 34      0.407663  5 H  s          
+    10     -0.372506  1 C  s                 23     -0.310903  2 F  s          
+     5     -0.270172  1 C  pz                22     -0.235416  2 F  pz         
 
- Vector   17  Occ=0.000000D+00  E= 4.830781D-01
-              MO Center= -6.7D-04,  1.4D-10, -1.3D-01, r^2= 2.5D+00
+ Vector   17  Occ=0.000000D+00  E= 4.830773D-01
+              MO Center= -6.7D-04,  2.1D-10, -1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.804733  1 C  s                 28     -1.165242  3 H  s          
-    31     -1.166530  4 H  s                 34     -1.166530  5 H  s          
-     9     -0.468930  1 C  pz                23     -0.439381  2 F  s          
-    29      0.257989  3 H  s                 32      0.256872  4 H  s          
-    35      0.256872  5 H  s                  6      0.205997  1 C  s          
+    10      1.804727  1 C  s                 28     -1.165239  3 H  s          
+    31     -1.166527  4 H  s                 34     -1.166527  5 H  s          
+     9     -0.468935  1 C  pz                23     -0.439385  2 F  s          
+    29      0.257990  3 H  s                 32      0.256873  4 H  s          
+    35      0.256873  5 H  s                  6      0.205995  1 C  s          
 
- Vector   18  Occ=0.000000D+00  E= 5.647602D-01
-              MO Center=  2.6D-01, -2.0D-07, -2.2D-01, r^2= 3.0D+00
+ Vector   18  Occ=0.000000D+00  E= 5.647594D-01
+              MO Center=  2.6D-01, -3.9D-08, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935848  3 H  s                 11      1.919329  1 C  px         
-     7     -1.044995  1 C  px                32      0.968113  4 H  s          
-    35      0.968115  5 H  s                 28      0.529528  3 H  s          
-     3     -0.273424  1 C  px                31     -0.265515  4 H  s          
+    29     -1.935847  3 H  s                 11      1.919330  1 C  px         
+     7     -1.044995  1 C  px                32      0.968114  4 H  s          
+    35      0.968114  5 H  s                 28      0.529527  3 H  s          
+     3     -0.273424  1 C  px                31     -0.265514  4 H  s          
     34     -0.265515  5 H  s                 24     -0.131201  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 5.647784D-01
-              MO Center= -2.6D-01,  2.0D-07, -2.2D-01, r^2= 3.0D+00
+ Vector   19  Occ=0.000000D+00  E= 5.647776D-01
+              MO Center= -2.6D-01,  4.0D-08, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918661  1 C  py                32     -1.676685  4 H  s          
+    12      1.918662  1 C  py                32     -1.676684  4 H  s          
     35      1.676684  5 H  s                  8     -1.045075  1 C  py         
     31      0.459458  4 H  s                 34     -0.459458  5 H  s          
      4     -0.273443  1 C  py                25     -0.131145  2 F  py         
     30      0.077369  4 H  s                 33     -0.077369  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 7.234194D-01
+ Vector   20  Occ=0.000000D+00  E= 7.234186D-01
               MO Center= -1.4D-04, -1.9D-10, -3.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.057188  1 C  s                  6     -2.051134  1 C  s          
+    10      5.057190  1 C  s                  6     -2.051135  1 C  s          
     29     -0.940578  3 H  s                 32     -0.941319  4 H  s          
-    35     -0.941319  5 H  s                 13     -0.580238  1 C  pz         
-    23     -0.492107  2 F  s                 26      0.459285  2 F  pz         
+    35     -0.941319  5 H  s                 13     -0.580236  1 C  pz         
+    23     -0.492109  2 F  s                 26      0.459284  2 F  pz         
     28     -0.445981  3 H  s                 31     -0.445983  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 1.005740D+00
-              MO Center=  6.0D-05, -1.4D-10,  1.8D+00, r^2= 9.5D-01
+ Vector   21  Occ=0.000000D+00  E= 1.005742D+00
+              MO Center=  6.0D-05,  1.4D-10,  1.8D+00, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.344428  2 F  pz                22     -0.724304  2 F  pz         
-     6      0.604167  1 C  s                 19     -0.422736  2 F  s          
-     9      0.399807  1 C  pz                10     -0.315864  1 C  s          
-    23      0.282185  2 F  s                 18     -0.216806  2 F  pz         
+    26      1.344429  2 F  pz                22     -0.724304  2 F  pz         
+     6      0.604165  1 C  s                 19     -0.422736  2 F  s          
+     9      0.399807  1 C  pz                10     -0.315855  1 C  s          
+    23      0.282184  2 F  s                 18     -0.216806  2 F  pz         
     13     -0.092689  1 C  pz                15      0.075882  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.041230D+00
-              MO Center=  4.1D-02, -8.6D-08,  1.4D+00, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.041231D+00
+              MO Center=  4.1D-02,  5.8D-08,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338571  2 F  py                21     -0.784729  2 F  py         
-    12     -0.757749  1 C  py                31      0.296937  4 H  s          
+    25      1.338571  2 F  py                21     -0.784728  2 F  py         
+    12     -0.757748  1 C  py                31      0.296936  4 H  s          
     34     -0.296936  5 H  s                 17     -0.260529  2 F  py         
-    32      0.120483  4 H  s                 35     -0.120482  5 H  s          
+    32      0.120482  4 H  s                 35     -0.120482  5 H  s          
      8     -0.060714  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.041251D+00
-              MO Center= -4.1D-02,  8.6D-08,  1.4D+00, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.041252D+00
+              MO Center= -4.1D-02, -5.8D-08,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      1.338634  2 F  px                20     -0.784730  2 F  px         
-    11     -0.758131  1 C  px                28      0.342820  3 H  s          
-    16     -0.260525  2 F  px                31     -0.171639  4 H  s          
-    34     -0.171640  5 H  s                 29      0.139248  3 H  s          
-    32     -0.069751  4 H  s                 35     -0.069751  5 H  s          
+    11     -0.758129  1 C  px                28      0.342820  3 H  s          
+    16     -0.260525  2 F  px                31     -0.171640  4 H  s          
+    34     -0.171639  5 H  s                 29      0.139247  3 H  s          
+    32     -0.069751  4 H  s                 35     -0.069750  5 H  s          
 
  Vector   24  Occ=0.000000D+00  E= 1.693453D+00
-              MO Center= -8.9D-05,  2.8D-10,  9.9D-01, r^2= 1.3D+00
+              MO Center= -8.9D-05,  2.9D-10,  9.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.003305  2 F  s                 10      2.737450  1 C  s          
+    23     -3.003304  2 F  s                 10      2.737448  1 C  s          
     19      1.780070  2 F  s                 26      1.352657  2 F  pz         
      9      0.658053  1 C  pz                13      0.484211  1 C  pz         
-    28     -0.464379  3 H  s                 31     -0.464733  4 H  s          
-    34     -0.464733  5 H  s                 22     -0.291186  2 F  pz         
+    28     -0.464379  3 H  s                 31     -0.464732  4 H  s          
+    34     -0.464732  5 H  s                 22     -0.291186  2 F  pz         
 
- Vector   25  Occ=0.000000D+00  E= 2.188915D+00
-              MO Center= -7.0D-04, -6.4D-09, -3.3D-01, r^2= 2.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.188914D+00
+              MO Center= -7.0D-04, -1.7D-09, -3.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.460541  3 H  s                 31      1.462060  4 H  s          
     34      1.462060  5 H  s                 10     -1.301306  1 C  s          
     27     -0.867154  3 H  s                 30     -0.867984  4 H  s          
     33     -0.867984  5 H  s                 23      0.466855  2 F  s          
-     9      0.386457  1 C  pz                 5     -0.329080  1 C  pz         
+     9      0.386456  1 C  pz                 5     -0.329080  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.205885D+00
-              MO Center=  5.2D-01,  8.2D-07, -3.6D-01, r^2= 1.8D+00
+ Vector   26  Occ=0.000000D+00  E= 2.205884D+00
+              MO Center=  5.2D-01,  4.6D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.772131  3 H  s                 27     -1.158101  3 H  s          
-    29     -0.977069  3 H  s                 31     -0.885128  4 H  s          
-    34     -0.885126  5 H  s                  7     -0.703172  1 C  px         
-    30      0.578404  4 H  s                 33      0.578403  5 H  s          
-     3      0.494624  1 C  px                32      0.488199  4 H  s          
+    29     -0.977069  3 H  s                 31     -0.885134  4 H  s          
+    34     -0.885120  5 H  s                  7     -0.703172  1 C  px         
+    30      0.578408  4 H  s                 33      0.578399  5 H  s          
+     3      0.494623  1 C  px                32      0.488202  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 2.205898D+00
-              MO Center= -5.2D-01, -8.1D-07, -3.6D-01, r^2= 1.8D+00
+ Vector   27  Occ=0.000000D+00  E= 2.205897D+00
+              MO Center= -5.2D-01, -4.6D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534285  4 H  s                 34     -1.534286  5 H  s          
-    30     -1.002677  4 H  s                 33      1.002678  5 H  s          
-    32     -0.846118  4 H  s                 35      0.846119  5 H  s          
+    31      1.534282  4 H  s                 34     -1.534290  5 H  s          
+    30     -1.002675  4 H  s                 33      1.002680  5 H  s          
+    32     -0.846117  4 H  s                 35      0.846121  5 H  s          
      8     -0.702818  1 C  py                 4      0.494408  1 C  py         
     12      0.115219  1 C  py                25      0.053690  2 F  py         
 
  Vector   28  Occ=0.000000D+00  E= 2.778984D+00
-              MO Center=  1.3D-05, -1.1D-11, -1.1D-01, r^2= 8.4D-01
+              MO Center=  1.3D-05, -3.7D-11, -1.1D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.664111  1 C  pz                 5     -1.306829  1 C  pz         
     10      1.068058  1 C  s                 13     -0.710250  1 C  pz         
-    28     -0.426607  3 H  s                 31     -0.426690  4 H  s          
-    34     -0.426690  5 H  s                 26      0.295208  2 F  pz         
+    28     -0.426607  3 H  s                 31     -0.426689  4 H  s          
+    34     -0.426689  5 H  s                 26      0.295208  2 F  pz         
     27      0.285327  3 H  s                 30      0.285401  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.839981D+00
-              MO Center=  1.5D-02,  4.0D-09,  5.5D-03, r^2= 9.2D-01
+ Vector   29  Occ=0.000000D+00  E= 2.839980D+00
+              MO Center=  1.5D-02,  8.0D-09,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598799  1 C  py                 4     -1.258823  1 C  py         
+     8      1.598800  1 C  py                 4     -1.258823  1 C  py         
     12     -1.100500  1 C  py                30     -0.532155  4 H  s          
     33      0.532155  5 H  s                 31      0.417514  4 H  s          
     34     -0.417514  5 H  s                 32      0.365186  4 H  s          
     35     -0.365187  5 H  s                 25      0.046693  2 F  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.840091D+00
-              MO Center= -1.5D-02, -4.0D-09,  5.5D-03, r^2= 9.2D-01
+ Vector   30  Occ=0.000000D+00  E= 2.840090D+00
+              MO Center= -1.5D-02, -7.9D-09,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.598604  1 C  px                 3     -1.258742  1 C  px         
@@ -817,8 +816,8 @@ task dft property
     30      0.307393  4 H  s                 33      0.307393  5 H  s          
     31     -0.241258  4 H  s                 34     -0.241258  5 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 6.083967D+00
-              MO Center=  2.5D-03,  1.7D-08,  1.4D+00, r^2= 3.6D-01
+ Vector   31  Occ=0.000000D+00  E= 6.083968D+00
+              MO Center=  2.5D-03,  1.5D-08,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.412950  2 F  py                17     -1.250989  2 F  py         
@@ -828,7 +827,7 @@ task dft property
     35      0.064276  5 H  s                  4      0.050624  1 C  py         
 
  Vector   32  Occ=0.000000D+00  E= 6.083979D+00
-              MO Center= -2.5D-03, -1.7D-08,  1.4D+00, r^2= 3.6D-01
+              MO Center= -2.5D-03, -1.5D-08,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.412956  2 F  px                16     -1.250990  2 F  px         
@@ -837,18 +836,18 @@ task dft property
      7     -0.071232  1 C  px                 3      0.050625  1 C  px         
     31      0.045466  4 H  s                 34      0.045465  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.098766D+00
-              MO Center=  7.1D-06, -2.1D-10,  1.4D+00, r^2= 3.7D-01
+ Vector   33  Occ=0.000000D+00  E= 6.098767D+00
+              MO Center=  7.1D-06, -1.9D-10,  1.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.446190  2 F  pz                18     -1.256683  2 F  pz         
-    26     -0.715049  2 F  pz                23      0.341312  2 F  s          
+    26     -0.715050  2 F  pz                23      0.341312  2 F  s          
     10     -0.319372  1 C  s                 13     -0.179034  1 C  pz         
     19     -0.158131  2 F  s                  9      0.085666  1 C  pz         
      5     -0.075731  1 C  pz                29      0.029677  3 H  s          
 
  Vector   34  Occ=0.000000D+00  E= 2.331008D+01
-              MO Center= -3.2D-06,  9.3D-15, -1.3D-03, r^2= 9.6D-02
+              MO Center= -3.2D-06, -1.3D-14, -1.3D-03, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173141  1 C  s                  1      2.026011  1 C  s          
@@ -858,7 +857,7 @@ task dft property
     26      0.028720  2 F  pz         
 
  Vector   35  Occ=0.000000D+00  E= 6.671984D+01
-              MO Center= -2.0D-07, -1.4D-12,  1.4D+00, r^2= 2.7D-02
+              MO Center= -2.0D-07, -2.5D-12,  1.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -2.394457  2 F  s                 14      2.325824  2 F  s          
@@ -887,37 +886,39 @@ task dft property
 
      1   1 0 0     -0.000057     -0.000028     -0.000028      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -0.989266    -11.263236    -11.263236     21.537207
+     1   0 0 1     -0.989256    -11.263231    -11.263231     21.537207
 
-     2   2 0 0     -8.698003     -7.179384     -7.179384      5.660765
+     2   2 0 0     -8.698009     -7.179387     -7.179387      5.660765
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1     -0.000573     -0.000287     -0.000287      0.000000
-     2   0 2 0     -8.698093     -7.177686     -7.177686      5.657280
+     2   0 2 0     -8.698099     -7.177690     -7.177690      5.657280
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -11.629470    -37.207428    -37.207428     62.785385
+     2   0 0 2    -11.629453    -37.207419    -37.207419     62.785385
 
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
+  fock_xc: ctype                     2
+  fock_xc: ctype                     4
                                 NWChem CPHF Module
                                 ------------------
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -968,7 +969,8 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    1.9902747986778284E-007
+  fock_xcd3d: ctype                     1
+ SCF residual:    1.9901469360129075E-007
 
 
 Iterative solution of linear equations
@@ -982,9 +984,13 @@ Iterative solution of linear equations
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
+  fock_xc: ctype                     2
      1      3    2.19D-01       7.5
+  fock_xc: ctype                     2
      2      6    5.88D-03       8.3
-     3      9    4.27D-04       9.1
+  fock_xc: ctype                     2
+     3      9    4.27D-04       9.2
+  fock_xc: ctype                     2
      4     12    2.06D-05      10.0
 
  Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf
@@ -994,24 +1000,24 @@ Iterative solution of linear equations
         Diamagnetic
     243.2752     -0.0000     -0.0052
      -0.0000    243.2847      0.0000
-     -0.0052      0.0000    258.4061
+     -0.0052      0.0000    258.4060
 
         Paramagnetic
-   -160.8022      0.0000     -0.0699
-      0.0000   -160.8083     -0.0000
+   -160.8018      0.0000     -0.0699
+      0.0000   -160.8079     -0.0000
      -0.0699     -0.0000    -68.7727
 
         Total Shielding Tensor
-     82.4730      0.0000     -0.0751
-      0.0000     82.4765     -0.0000
-     -0.0751     -0.0000    189.6334
+     82.4734      0.0000     -0.0751
+      0.0000     82.4768     -0.0000
+     -0.0751     -0.0000    189.6333
 
-           isotropic =     118.1943
-          anisotropy =     107.1588
+           isotropic =     118.1945
+          anisotropy =     107.1583
 
           Principal Components and Axis System
                  1           2           3
-              189.6335     82.4765     82.4730
+              189.6334     82.4768     82.4733
 
       1        -0.0007      0.0000      1.0000
       2        -0.0000      1.0000     -0.0000
@@ -1021,29 +1027,29 @@ Iterative solution of linear equations
 
       Atom:    2  F 
         Diamagnetic
-    466.2167      0.0000      0.0057
-      0.0000    466.2155      0.0000
+    466.2166      0.0000      0.0057
+      0.0000    466.2154      0.0000
       0.0057      0.0000    493.9763
 
         Paramagnetic
-     29.6249     -0.0000     -0.0872
-     -0.0000     29.5427      0.0000
-     -0.0872      0.0000    -75.8752
+     29.6241     -0.0000     -0.0872
+     -0.0000     29.5420     -0.0000
+     -0.0872     -0.0000    -75.8759
 
         Total Shielding Tensor
-    495.8416     -0.0000     -0.0815
-     -0.0000    495.7583      0.0000
-     -0.0815      0.0000    418.1011
+    495.8407     -0.0000     -0.0815
+     -0.0000    495.7573     -0.0000
+     -0.0815     -0.0000    418.1005
 
-           isotropic =     469.9003
-          anisotropy =      38.9120
+           isotropic =     469.8995
+          anisotropy =      38.9119
 
           Principal Components and Axis System
                  1           2           3
-              495.8417    495.7583    418.1011
+              495.8408    495.7573    418.1004
 
       1         1.0000      0.0000      0.0010
-      2        -0.0000      1.0000     -0.0000
+      2        -0.0000      1.0000      0.0000
       3        -0.0010     -0.0000      1.0000
 
 
@@ -1057,11 +1063,11 @@ Iterative solution of linear equations
         Paramagnetic
      -7.2683      0.0000      3.3321
       0.0000      2.3619     -0.0000
-      3.3321     -0.0000      2.8252
+      3.3321     -0.0000      2.8251
 
         Total Shielding Tensor
      28.1986      0.0000     -2.7693
-      0.0000     25.2535     -0.0000
+      0.0000     25.2536     -0.0000
      -2.7693     -0.0000     31.5207
 
            isotropic =      28.3243
@@ -1069,7 +1075,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0889     26.6304     25.2535
+               33.0889     26.6304     25.2536
 
       1        -0.4928      0.8702     -0.0000
       2        -0.0000      0.0000      1.0000
@@ -1085,11 +1091,11 @@ Iterative solution of linear equations
 
         Paramagnetic
      -0.0480      4.1748     -1.6674
-      4.1748     -4.8650      2.8884
+      4.1748     -4.8649      2.8884
      -1.6674      2.8884      2.8191
 
         Total Shielding Tensor
-     25.9934     -1.2727      1.3835
+     25.9935     -1.2727      1.3835
      -1.2727     27.4656     -2.3961
       1.3835     -2.3961     31.5232
 
@@ -1098,7 +1104,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0890     26.6339     25.2593
+               33.0890     26.6340     25.2593
 
       1         0.2462     -0.4345      0.8664
       2        -0.4266      0.7541      0.4994
@@ -1114,11 +1120,11 @@ Iterative solution of linear equations
 
         Paramagnetic
      -0.0480     -4.1748     -1.6674
-     -4.1748     -4.8650     -2.8884
+     -4.1748     -4.8649     -2.8884
      -1.6674     -2.8884      2.8191
 
         Total Shielding Tensor
-     25.9934      1.2727      1.3835
+     25.9935      1.2727      1.3835
       1.2727     27.4656      2.3961
       1.3835      2.3961     31.5232
 
@@ -1127,7 +1133,7 @@ Iterative solution of linear equations
 
           Principal Components and Axis System
                  1           2           3
-               33.0890     26.6339     25.2593
+               33.0890     26.6340     25.2593
 
       1         0.2462      0.4345      0.8664
       2         0.4266      0.7541     -0.4994
@@ -1136,7 +1142,7 @@ Iterative solution of linear equations
 
 
 
- Task  times  cpu:       10.2s     wall:       10.2s
+ Task  times  cpu:       10.3s     wall:       10.3s
 
 
                                 NWChem Input Module
@@ -1149,24 +1155,18 @@ Iterative solution of linear equations
 
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 77, address 0x13135a1b8:
-	type of elements:		double precision
-	number of elements:		33554432
-	address of client space:	0x13135a240
-	index for client space:		41783789
-	total number of bytes:		268435600
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        30	        59
-	current total bytes		 268435600	         0
-	maximum total bytes		 270816728	  22511656
-	maximum total K-bytes		    270817	     22512
-	maximum total M-bytes		       271	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        29	        53
+	current total bytes		         0	         0
+	maximum total bytes		   2381144	  22511656
+	maximum total K-bytes		      2382	     22512
+	maximum total M-bytes		         3	        23
 
 
                                      CITATION
@@ -1222,7 +1222,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:       10.3s     wall:       10.3s
- 1 freed nb_state ptr 0x613000005d00 
- 0 freed nb_state ptr 0x613000005d00 
- 2 freed nb_state ptr 0x613000005d00 
+ Total times  cpu:       10.4s     wall:       10.4s

QA/tests/ch5n_nbo/ch5n_nbo.nw

@@ -19,7 +19,12 @@ geometry
  H            .566733    1.075185    -.889981
  H           -.423217   -1.094815     .824662
  H           -.423217   -1.094815    -.824662
- symmetry c1
+# symmetry c1
+end
+
+scf
+ sym off
+ adapt off
 end
 
 task SCF energy

QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw

@@ -18,10 +18,13 @@ basis
 end
 
 cosmo
-end
-
-scf
   print forces cosmo_energies
 end
 
+scf
+  direct
+  tol2e 1d-8
+  print forces 
+end
+
 task scf gradient

QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out

@@ -1,5 +1,4 @@
- argument  1 = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
 
 
 
@@ -24,10 +23,12 @@ basis
 end
 
 cosmo
+  print forces cosmo_energies
 end
 
 scf
-  print forces cosmo_energies
+  tol2e 1d-8
+  print forces
 end
 
 task scf gradient
@@ -38,7 +39,7 @@ task scf gradient
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
 
 
@@ -46,7 +47,7 @@ task scf gradient
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -71,17 +72,17 @@ task scf gradient
            Job information
            ---------------
 
-    hostname        = WE40672
-    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Thu Jan 20 09:41:48 2022
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 16:53:42 2023
 
-    compiled        = Thu_Jan_20_09:41:26_2022
-    source          = /Users/edo/nwchem/nwchem-myfork
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3041-g46a87fae1d
-    ga revision     = 5.8.1
-    use scalapack   = F
-    input           = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
+    compiled        = Wed_Aug_09_16:37:47_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw
     prefix          = cosmo_h2cco2mg_dat.
     data base       = ./cosmo_h2cco2mg_dat.db
     status          = startup
@@ -93,10 +94,10 @@ task scf gradient
            Memory information
            ------------------
 
-    heap     =   26214396 doubles =    200.0 Mbytes
-    stack    =   26214401 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857597 doubles =    800.0 Mbytes
+    heap     =     26214394 doubles =      200.0 Mbytes
+    stack    =     26214399 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857593 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -389,12 +390,12 @@ task scf gradient
  h                           6-31g*                  2        2   2s
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
@@ -504,160 +505,172 @@ task scf gradient
 
  Convergence threshold     :          1.000E-04
  Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-07
+ Final Fock-matrix accuracy:          1.000E-08
  ----------------------------------------------
 
      COSMO gas phase
 
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -426.0737974325  1.44D+00  3.56D-01      0.9
-                 2     -426.1819974337  3.49D-01  8.43D-02      1.9
-                 3     -426.1936996955  2.40D-02  8.05D-03      3.2
-                 4     -426.1938243367  4.66D-04  1.24D-04      5.5
-                 5     -426.1938243804  7.29D-06  2.44D-06      7.8
-     COSMO solvation phase
- Alternative 1
- -atmefc- energy =      -0.387052278247
- -elcefc- energy =       0.159846170228
- -efcefc- energy =       0.113603054010
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.113603054010
- -allefc- energy =      -0.227206108019     -0.227206108019
- -ecos  - energy =      -0.273449224237
- Alternative 2
- -atmefc- energy =      -0.387052278247
- -elcefc- energy =       0.159846170228
- -allefc- energy =      -0.227206108019
- -solnrg- energy =      -0.113603054010
- -ecos  - energy =      -0.273449224237
+ Integral file          = ./cosmo_h2cco2mg_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     97        Max. records in file   = 145102
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 2.075D+05 #integrals = 2.990D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -426.3074274344  3.29D-01  1.20D-01      8.3
+                 1     -426.0737989477  1.44D+00  3.56D-01      1.3
+                 2     -426.1819999203  3.49D-01  8.43D-02      1.4
+                 3     -426.1937023221  2.40D-02  8.05D-03      1.5
+                 4     -426.1938269521  4.66D-04  1.25D-04      1.7
+                 5     -426.1938269957  7.29D-06  2.44D-06      1.8
+     COSMO solvation phase
  Alternative 1
- -atmefc- energy =      -0.522787666088
- -elcefc- energy =       0.238762771133
- -efcefc- energy =       0.142012447477
+ -atmefc- energy =      -0.387051776156
+ -elcefc- energy =       0.159845501452
+ -efcefc- energy =       0.113603137352
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.142012447477
- -allefc- energy =      -0.284024894955     -0.284024894955
- -ecos  - energy =      -0.380775218611
+ -solnrg- energy =      -0.113603137352
+ -allefc- energy =      -0.227206274704     -0.227206274704
+ -ecos  - energy =      -0.273448638804
  Alternative 2
- -atmefc- energy =      -0.522787666088
- -elcefc- energy =       0.238762771133
- -allefc- energy =      -0.284024894955
- -solnrg- energy =      -0.142012447477
- -ecos  - energy =      -0.380775218611
+ -atmefc- energy =      -0.387051776156
+ -elcefc- energy =       0.159845501452
+ -allefc- energy =      -0.227206274704
+ -solnrg- energy =      -0.113603137352
+ -ecos  - energy =      -0.273448638804
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -426.3074301331  3.29D-01  1.20D-01      2.0
  Alternative 1
- -atmefc- energy =      -0.567819215743
- -elcefc- energy =       0.264641882639
- -efcefc- energy =       0.151588666552
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.151588666552
- -allefc- energy =      -0.303177333103     -0.303177333103
- -ecos  - energy =      -0.416230549191
+ -atmefc- energy =      -0.522787364706
+ -elcefc- energy =       0.238762109650
+ -efcefc- energy =       0.142012627528
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.142012627528
+ -allefc- energy =      -0.284025255056     -0.284025255056
+ -ecos  - energy =      -0.380774737178
  Alternative 2
- -atmefc- energy =      -0.567819215743
- -elcefc- energy =       0.264641882639
- -allefc- energy =      -0.303177333103
- -solnrg- energy =      -0.151588666552
- -ecos  - energy =      -0.416230549191
-                 2     -426.3264925739  1.48D-01  3.07D-02      9.5
+ -atmefc- energy =      -0.522787364706
+ -elcefc- energy =       0.238762109650
+ -allefc- energy =      -0.284025255056
+ -solnrg- energy =      -0.142012627528
+ -ecos  - energy =      -0.380774737178
  Alternative 1
- -atmefc- energy =      -0.617229665997
- -elcefc- energy =       0.308524638676
- -efcefc- energy =       0.154352513661
+ -atmefc- energy =      -0.567818985955
+ -elcefc- energy =       0.264641216518
+ -efcefc- energy =       0.151588884719
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.154352513661
- -allefc- energy =      -0.308705027321     -0.308705027321
- -ecos  - energy =      -0.462877152336
+ -solnrg- energy =      -0.151588884719
+ -allefc- energy =      -0.303177769437     -0.303177769437
+ -ecos  - energy =      -0.416230101237
  Alternative 2
- -atmefc- energy =      -0.617229665997
- -elcefc- energy =       0.308524638676
- -allefc- energy =      -0.308705027321
- -solnrg- energy =      -0.154352513661
- -ecos  - energy =      -0.462877152336
-                 3     -426.3284271139  1.01D-02  6.21D-03     11.3
+ -atmefc- energy =      -0.567818985955
+ -elcefc- energy =       0.264641216518
+ -allefc- energy =      -0.303177769437
+ -solnrg- energy =      -0.151588884719
+ -ecos  - energy =      -0.416230101237
+                 2     -426.3264952665  1.48D-01  3.07D-02      2.2
  Alternative 1
- -atmefc- energy =      -0.629154303971
- -elcefc- energy =       0.319174735801
- -efcefc- energy =       0.154989784085
+ -atmefc- energy =      -0.617229803559
+ -elcefc- energy =       0.308524239881
+ -efcefc- energy =       0.154352781839
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.154989784085
- -allefc- energy =      -0.309979568171     -0.309979568171
- -ecos  - energy =      -0.474164519886
+ -solnrg- energy =      -0.154352781839
+ -allefc- energy =      -0.308705563678     -0.308705563678
+ -ecos  - energy =      -0.462877021720
  Alternative 2
- -atmefc- energy =      -0.629154303971
- -elcefc- energy =       0.319174735801
- -allefc- energy =      -0.309979568171
- -solnrg- energy =      -0.154989784085
- -ecos  - energy =      -0.474164519886
-                 4     -426.3284522616  2.50D-03  1.44D-03     14.2
+ -atmefc- energy =      -0.617229803559
+ -elcefc- energy =       0.308524239881
+ -allefc- energy =      -0.308705563678
+ -solnrg- energy =      -0.154352781839
+ -ecos  - energy =      -0.462877021720
+                 3     -426.3284298177  1.01D-02  6.21D-03      2.5
  Alternative 1
- -atmefc- energy =      -0.632108564416
- -elcefc- energy =       0.321784191212
- -efcefc- energy =       0.155162186602
+ -atmefc- energy =      -0.629154303561
+ -elcefc- energy =       0.319174228911
+ -efcefc- energy =       0.154990037325
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.155162186602
- -allefc- energy =      -0.310324373204     -0.310324373204
- -ecos  - energy =      -0.476946377814
+ -solnrg- energy =      -0.154990037325
+ -allefc- energy =      -0.309980074650     -0.309980074650
+ -ecos  - energy =      -0.474164266236
  Alternative 2
- -atmefc- energy =      -0.632108564416
- -elcefc- energy =       0.321784191212
- -allefc- energy =      -0.310324373204
- -solnrg- energy =      -0.155162186602
- -ecos  - energy =      -0.476946377814
-                 5     -426.3284536748  6.38D-04  3.60D-04     17.4
+ -atmefc- energy =      -0.629154303561
+ -elcefc- energy =       0.319174228911
+ -allefc- energy =      -0.309980074650
+ -solnrg- energy =      -0.154990037325
+ -ecos  - energy =      -0.474164266236
+                 4     -426.3284549660  2.50D-03  1.44D-03      2.8
  Alternative 1
- -atmefc- energy =      -0.632849341373
- -elcefc- energy =       0.322434416274
- -efcefc- energy =       0.155207462549
+ -atmefc- energy =      -0.632108550077
+ -elcefc- energy =       0.321783673831
+ -efcefc- energy =       0.155162438123
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.155207462549
- -allefc- energy =      -0.310414925099     -0.310414925099
- -ecos  - energy =      -0.477641878824
+ -solnrg- energy =      -0.155162438123
+ -allefc- energy =      -0.310324876246     -0.310324876246
+ -ecos  - energy =      -0.476946111954
  Alternative 2
- -atmefc- energy =      -0.632849341373
- -elcefc- energy =       0.322434416274
- -allefc- energy =      -0.310414925099
- -solnrg- energy =      -0.155207462549
- -ecos  - energy =      -0.477641878824
-                 6     -426.3284537653  1.62D-04  9.20D-05     20.7
+ -atmefc- energy =      -0.632108550077
+ -elcefc- energy =       0.321783673831
+ -allefc- energy =      -0.310324876246
+ -solnrg- energy =      -0.155162438123
+ -ecos  - energy =      -0.476946111954
+                 5     -426.3284563792  6.38D-04  3.60D-04      3.1
  Alternative 1
- -atmefc- energy =      -0.633034801253
- -elcefc- energy =       0.322596881260
- -efcefc- energy =       0.155218959997
+ -atmefc- energy =      -0.632849325698
+ -elcefc- energy =       0.322433897957
+ -efcefc- energy =       0.155207713871
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.155218959997
- -allefc- energy =      -0.310437919993     -0.310437919993
- -ecos  - energy =      -0.477815841257
+ -solnrg- energy =      -0.155207713871
+ -allefc- energy =      -0.310415427741     -0.310415427741
+ -ecos  - energy =      -0.477641611827
  Alternative 2
- -atmefc- energy =      -0.633034801253
- -elcefc- energy =       0.322596881260
- -allefc- energy =      -0.310437919993
- -solnrg- energy =      -0.155218959997
- -ecos  - energy =      -0.477815841257
-                 7     -426.3284537711  4.17D-05  2.55D-05     22.7
+ -atmefc- energy =      -0.632849325698
+ -elcefc- energy =       0.322433897957
+ -allefc- energy =      -0.310415427741
+ -solnrg- energy =      -0.155207713871
+ -ecos  - energy =      -0.477641611827
+                 6     -426.3284564697  1.62D-04  9.20D-05      3.4
+ Alternative 1
+ -atmefc- energy =      -0.633034785697
+ -elcefc- energy =       0.322596363136
+ -efcefc- energy =       0.155219211281
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.155219211281
+ -allefc- energy =      -0.310438422561     -0.310438422561
+ -ecos  - energy =      -0.477815574417
+ Alternative 2
+ -atmefc- energy =      -0.633034785697
+ -elcefc- energy =       0.322596363136
+ -allefc- energy =      -0.310438422561
+ -solnrg- energy =      -0.155219211281
+ -ecos  - energy =      -0.477815574417
+                 7     -426.3284564756  4.17D-05  2.55D-05      3.6
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -426.1938243804
-                 sol phase energy =      -426.3284537711
- (electrostatic) solvation energy =         0.1346293908 (   84.48 kcal/mol)
+                 gas phase energy =      -426.1938269957
+                 sol phase energy =      -426.3284564756
+ (electrostatic) solvation energy =         0.1346294798 (   84.48 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -426.328453771148
-      One-electron energy =   -969.113622922758
-      Two-electron energy =    353.462530373767
+         Total SCF energy =   -426.328456475565
+      One-electron energy =   -969.113622688058
+      Two-electron energy =    353.462527167810
  Nuclear repulsion energy =    189.800454619100
-             COSMO energy =     -0.477815841257
+             COSMO energy =     -0.477815574417
 
-        Time for solution =     22.2s
+        Time for solution =      3.2s
 
 
              Final eigenvalues
@@ -700,15 +713,15 @@ task scf gradient
                        -------------------------------------
 
  Vector   10  Occ=2.000000D+00  E=-1.350241D+00
-              MO Center= -1.5D-16,  1.4D-13,  4.1D-02, r^2= 1.2D+00
+              MO Center=  1.2D-16,  2.9D-13,  4.1D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.317591  2 O  s                 40      0.317591  3 O  s          
-    21      0.286039  2 O  s                 36      0.286039  3 O  s          
-    51      0.214430  4 C  s          
+    25      0.317583  2 O  s                 40      0.317583  3 O  s          
+    21      0.286041  2 O  s                 36      0.286041  3 O  s          
+    51      0.214429  4 C  s          
 
  Vector   11  Occ=2.000000D+00  E=-1.234381D+00
-              MO Center= -1.3D-16, -1.3D-13, -2.4D-02, r^2= 1.5D+00
+              MO Center=  1.1D-16, -2.9D-13, -2.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      0.402586  2 O  s                 40     -0.402586  3 O  s          
@@ -716,75 +729,75 @@ task scf gradient
     53     -0.178474  4 C  py                20     -0.156578  2 O  s          
     35      0.156578  3 O  s          
 
- Vector   12  Occ=2.000000D+00  E=-9.589723D-01
-              MO Center= -1.4D-16, -1.0D-13,  1.4D+00, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-9.589724D-01
+              MO Center= -7.1D-17,  5.5D-15,  1.4D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.326324  5 C  s                 66      0.316034  5 C  s          
-    54      0.230589  4 C  pz                51      0.213740  4 C  s          
+    70      0.326336  5 C  s                 66      0.316035  5 C  s          
+    54      0.230589  4 C  pz                51      0.213741  4 C  s          
     65     -0.175813  5 C  s          
 
- Vector   13  Occ=2.000000D+00  E=-6.987698D-01
-              MO Center=  3.8D-17,  1.1D-14,  8.0D-01, r^2= 3.0D+00
+ Vector   13  Occ=2.000000D+00  E=-6.987696D-01
+              MO Center= -1.4D-16,  1.2D-13,  8.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51     -0.259277  4 C  s                 25      0.238482  2 O  s          
-    40      0.238482  3 O  s                 23     -0.207481  2 O  py         
-    38      0.207481  3 O  py                55     -0.197213  4 C  s          
-    69      0.197384  5 C  pz         
+    51     -0.259277  4 C  s                 25      0.238485  2 O  s          
+    40      0.238485  3 O  s                 23     -0.207481  2 O  py         
+    38      0.207481  3 O  py                55     -0.197223  4 C  s          
+    69      0.197385  5 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-6.105004D-01
-              MO Center=  1.0D-16, -9.3D-12,  9.3D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-6.105008D-01
+              MO Center=  8.7D-17,  2.5D-12,  9.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.303992  4 C  pz                69     -0.282472  5 C  pz         
+    54      0.303990  4 C  pz                69     -0.282472  5 C  pz         
     23     -0.256622  2 O  py                38      0.256622  3 O  py         
     27     -0.181817  2 O  py                42      0.181817  3 O  py         
 
- Vector   15  Occ=2.000000D+00  E=-6.091097D-01
-              MO Center=  5.7D-16,  8.9D-12,  6.6D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-6.091094D-01
+              MO Center=  3.3D-16, -2.3D-12,  6.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     53      0.289285  4 C  py                24     -0.259862  2 O  pz         
     39      0.259862  3 O  pz                68      0.247024  5 C  py         
-    28     -0.181398  2 O  pz                43      0.181398  3 O  pz         
+    28     -0.181397  2 O  pz                43      0.181397  3 O  pz         
 
- Vector   16  Occ=2.000000D+00  E=-5.586169D-01
-              MO Center= -1.9D-16, -7.4D-14,  1.7D-01, r^2= 1.8D+00
+ Vector   16  Occ=2.000000D+00  E=-5.586167D-01
+              MO Center=  2.4D-16,  3.1D-13,  1.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      0.335721  2 O  px                37      0.335721  3 O  px         
     52      0.275301  4 C  px                26      0.244736  2 O  px         
     41      0.244736  3 O  px         
 
- Vector   17  Occ=2.000000D+00  E=-5.051859D-01
-              MO Center=  2.2D-16,  1.2D-13,  1.4D+00, r^2= 2.8D+00
+ Vector   17  Occ=2.000000D+00  E=-5.051858D-01
+              MO Center= -1.1D-16, -9.5D-14,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     68      0.339788  5 C  py                80     -0.205024  6 H  s          
     82      0.205024  7 H  s                 53     -0.193932  4 C  py         
-    81     -0.186406  6 H  s                 83      0.186406  7 H  s          
+    81     -0.186410  6 H  s                 83      0.186410  7 H  s          
     24      0.170551  2 O  pz                39     -0.170551  3 O  pz         
     23      0.168429  2 O  py                38      0.168429  3 O  py         
 
- Vector   18  Occ=2.000000D+00  E=-4.658814D-01
-              MO Center=  1.8D-16,  1.2D-12,  2.3D-01, r^2= 2.3D+00
+ Vector   18  Occ=2.000000D+00  E=-4.658817D-01
+              MO Center= -6.5D-17, -7.4D-14,  2.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.365619  2 O  pz                39      0.365619  3 O  pz         
-    28      0.287913  2 O  pz                43      0.287913  3 O  pz         
-    69      0.235567  5 C  pz                54     -0.228603  4 C  pz         
-     6     -0.189356  1 Mg s          
+    28      0.287918  2 O  pz                43      0.287918  3 O  pz         
+    69      0.235569  5 C  pz                54     -0.228604  4 C  pz         
+     6     -0.189343  1 Mg s          
 
- Vector   19  Occ=2.000000D+00  E=-4.271628D-01
-              MO Center=  9.1D-15,  1.1D-13, -1.2D-01, r^2= 1.9D+00
+ Vector   19  Occ=2.000000D+00  E=-4.271626D-01
+              MO Center= -3.9D-16, -2.4D-13, -1.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      0.436342  2 O  px                37     -0.436342  3 O  px         
     26      0.375587  2 O  px                41     -0.375587  3 O  px         
 
- Vector   20  Occ=2.000000D+00  E=-4.260658D-01
-              MO Center= -9.1D-15, -8.9D-13, -2.0D-02, r^2= 2.2D+00
+ Vector   20  Occ=2.000000D+00  E=-4.260656D-01
+              MO Center= -7.8D-16, -1.9D-13, -2.0D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.370055  2 O  py                38      0.370055  3 O  py         
@@ -792,119 +805,119 @@ task scf gradient
     24     -0.251247  2 O  pz                39      0.251247  3 O  pz         
     28     -0.200502  2 O  pz                43      0.200502  3 O  pz         
 
- Vector   21  Occ=2.000000D+00  E=-2.870438D-01
-              MO Center=  2.5D-16, -3.5D-14,  1.3D+00, r^2= 2.1D+00
+ Vector   21  Occ=2.000000D+00  E=-2.870435D-01
+              MO Center= -3.6D-17, -6.2D-14,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    71      0.439718  5 C  px                67      0.422916  5 C  px         
+    71      0.439719  5 C  px                67      0.422915  5 C  px         
     52      0.220786  4 C  px                22     -0.208573  2 O  px         
     37     -0.208573  3 O  px                26     -0.197058  2 O  px         
     41     -0.197058  3 O  px         
 
- Vector   22  Occ=0.000000D+00  E= 6.233972D-02
-              MO Center= -1.2D-14, -4.3D-14, -2.7D+00, r^2= 5.3D+00
+ Vector   22  Occ=0.000000D+00  E= 6.233976D-02
+              MO Center=  1.4D-15, -4.6D-14, -2.7D+00, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.154461  1 Mg s                 13     -0.429082  1 Mg pz         
+    10      1.154467  1 Mg s                 13     -0.429078  1 Mg pz         
      2     -0.184166  1 Mg s          
 
  Vector   23  Occ=0.000000D+00  E= 1.054134D-01
-              MO Center=  1.4D-14, -9.4D-16, -1.7D+00, r^2= 9.3D+00
+              MO Center=  2.6D-15,  6.0D-15, -1.7D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.133710  1 Mg px                56     -0.155973  4 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 1.167009D-01
-              MO Center= -1.3D-16,  3.1D-14, -1.8D+00, r^2= 9.7D+00
+ Vector   24  Occ=0.000000D+00  E= 1.167008D-01
+              MO Center= -3.0D-17, -1.0D-13, -1.8D+00, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.221243  1 Mg py                 8     -0.216974  1 Mg py         
+    12      1.221243  1 Mg py                 8     -0.216972  1 Mg py         
 
- Vector   25  Occ=0.000000D+00  E= 1.386862D-01
-              MO Center=  5.8D-16, -6.8D-14, -8.1D-01, r^2= 1.0D+01
+ Vector   25  Occ=0.000000D+00  E= 1.386858D-01
+              MO Center= -4.9D-15,  1.6D-13, -8.1D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.378809  1 Mg pz                10      1.114236  1 Mg s          
-    55     -0.483806  4 C  s                  6     -0.436514  1 Mg s          
-    70     -0.319859  5 C  s                  9     -0.271231  1 Mg pz         
-    25     -0.226847  2 O  s                 40     -0.226847  3 O  s          
-    58      0.170342  4 C  pz         
+    13      1.378804  1 Mg pz                10      1.114237  1 Mg s          
+    55     -0.483765  4 C  s                  6     -0.436510  1 Mg s          
+    70     -0.319919  5 C  s                  9     -0.271206  1 Mg pz         
+    25     -0.226852  2 O  s                 40     -0.226852  3 O  s          
+    58      0.170390  4 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.757001D-01
-              MO Center=  5.9D-14, -2.7D-14, -2.4D+00, r^2= 4.9D+00
+ Vector   26  Occ=0.000000D+00  E= 2.756984D-01
+              MO Center=  4.2D-14,  1.7D-13, -2.4D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10     -1.492207  1 Mg s                  6      1.448818  1 Mg s          
-     9     -0.671526  1 Mg pz                13      0.368870  1 Mg pz         
-    14      0.202042  1 Mg dxx               58     -0.192845  4 C  pz         
+    10     -1.492205  1 Mg s                  6      1.448835  1 Mg s          
+     9     -0.671511  1 Mg pz                13      0.368869  1 Mg pz         
+    14      0.202036  1 Mg dxx               58     -0.192849  4 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 2.764933D-01
-              MO Center= -6.4D-14, -1.8D-14,  9.9D-01, r^2= 2.4D+00
+ Vector   27  Occ=0.000000D+00  E= 2.764934D-01
+              MO Center= -4.0D-14,  6.9D-15,  9.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.840963  4 C  px                71     -0.701310  5 C  px         
+    56      0.840963  4 C  px                71     -0.701311  5 C  px         
     52      0.488357  4 C  px                26     -0.301553  2 O  px         
     41     -0.301553  3 O  px                67     -0.241120  5 C  px         
-     7     -0.193687  1 Mg px                22     -0.189407  2 O  px         
-    37     -0.189407  3 O  px                11      0.158129  1 Mg px         
+     7     -0.193686  1 Mg px                22     -0.189407  2 O  px         
+    37     -0.189407  3 O  px                11      0.158128  1 Mg px         
 
- Vector   28  Occ=0.000000D+00  E= 3.220643D-01
-              MO Center= -1.0D-15,  1.4D-11,  2.5D+00, r^2= 3.8D+00
+ Vector   28  Occ=0.000000D+00  E= 3.220626D-01
+              MO Center=  3.7D-16,  5.4D-12,  2.5D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      2.079954  5 C  s                 81     -1.570286  6 H  s          
-    83     -1.570286  7 H  s                 73      0.870767  5 C  pz         
-    13      0.223400  1 Mg pz                69      0.209850  5 C  pz         
-    55      0.163691  4 C  s          
+    70      2.079618  5 C  s                 81     -1.570298  6 H  s          
+    83     -1.570298  7 H  s                 73      0.870961  5 C  pz         
+    13      0.223406  1 Mg pz                69      0.209850  5 C  pz         
+    55      0.163832  4 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 3.343800D-01
-              MO Center=  5.9D-16, -1.3D-11,  2.0D+00, r^2= 5.2D+00
+ Vector   29  Occ=0.000000D+00  E= 3.343748D-01
+              MO Center=  7.7D-16, -5.1D-12,  2.0D+00, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    81      1.693497  6 H  s                 83     -1.693497  7 H  s          
-    72      1.652390  5 C  py                 8      0.504829  1 Mg py         
-    12     -0.292562  1 Mg py                57     -0.293481  4 C  py         
-    68      0.284261  5 C  py                53      0.167818  4 C  py         
+    81      1.693563  6 H  s                 83     -1.693563  7 H  s          
+    72      1.652488  5 C  py                 8      0.504774  1 Mg py         
+    12     -0.292532  1 Mg py                57     -0.293579  4 C  py         
+    68      0.284260  5 C  py                53      0.167811  4 C  py         
 
  Vector   30  Occ=0.000000D+00  E= 3.578544D-01
-              MO Center= -3.3D-15,  5.1D-15, -1.6D+00, r^2= 4.3D+00
+              MO Center= -7.6D-16,  6.7D-15, -1.6D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.408427  1 Mg px                11     -0.823107  1 Mg px         
-     3     -0.271530  1 Mg px                16     -0.190727  1 Mg dxz        
+     3     -0.271530  1 Mg px                16     -0.190728  1 Mg dxz        
 
- Vector   31  Occ=0.000000D+00  E= 3.997472D-01
-              MO Center= -1.1D-15, -2.6D-13, -1.4D+00, r^2= 6.2D+00
+ Vector   31  Occ=0.000000D+00  E= 3.997462D-01
+              MO Center= -7.2D-18, -1.1D-13, -1.4D+00, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.274654  1 Mg py                72     -0.791122  5 C  py         
-    12     -0.762097  1 Mg py                81     -0.763758  6 H  s          
-    83      0.763758  7 H  s                 18     -0.639364  1 Mg dyz        
-    57      0.423167  4 C  py                25      0.261096  2 O  s          
-    40     -0.261096  3 O  s                  4     -0.224590  1 Mg py         
+     8      1.274674  1 Mg py                72     -0.791093  5 C  py         
+    12     -0.762110  1 Mg py                81     -0.763714  6 H  s          
+    83      0.763714  7 H  s                 18     -0.639359  1 Mg dyz        
+    57      0.423196  4 C  py                25      0.261124  2 O  s          
+    40     -0.261124  3 O  s                  4     -0.224593  1 Mg py         
 
- Vector   32  Occ=0.000000D+00  E= 4.629756D-01
-              MO Center=  2.8D-15, -3.6D-14, -1.4D+00, r^2= 4.4D+00
+ Vector   32  Occ=0.000000D+00  E= 4.629772D-01
+              MO Center=  2.4D-15,  4.2D-14, -1.4D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.014798  1 Mg pz                55      0.976321  4 C  s          
-    14      0.731249  1 Mg dxx               13     -0.710779  1 Mg pz         
-    70     -0.707507  5 C  s                  6      0.655840  1 Mg s          
-    10     -0.598227  1 Mg s                 19     -0.427345  1 Mg dzz        
-    73      0.368067  5 C  pz                25     -0.193783  2 O  s          
+     9      1.014758  1 Mg pz                55      0.975854  4 C  s          
+    14      0.731267  1 Mg dxx               13     -0.710778  1 Mg pz         
+    70     -0.707149  5 C  s                  6      0.655806  1 Mg s          
+    10     -0.598209  1 Mg s                 19     -0.427379  1 Mg dzz        
+    73      0.367766  5 C  pz                25     -0.193727  2 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 4.951408D-01
-              MO Center=  1.2D-16,  2.8D-14,  1.6D+00, r^2= 4.0D+00
+ Vector   33  Occ=0.000000D+00  E= 4.951404D-01
+              MO Center=  5.8D-16,  3.6D-13,  1.6D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      4.271442  4 C  s                 70     -2.939273  5 C  s          
-    73      2.650406  5 C  pz                58      1.693555  4 C  pz         
-    25     -0.579827  2 O  s                 40     -0.579827  3 O  s          
-    27     -0.297658  2 O  py                42      0.297658  3 O  py         
-    17      0.290060  1 Mg dyy               28     -0.270921  2 O  pz         
+    55      4.271542  4 C  s                 70     -2.939530  5 C  s          
+    73      2.650557  5 C  pz                58      1.693779  4 C  pz         
+    25     -0.579731  2 O  s                 40     -0.579731  3 O  s          
+    27     -0.297611  2 O  py                42      0.297611  3 O  py         
+    17      0.290016  1 Mg dyy               28     -0.270920  2 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 5.280144D-01
-              MO Center= -1.9D-15, -5.9D-15, -1.6D+00, r^2= 2.8D+00
+ Vector   34  Occ=0.000000D+00  E= 5.280143D-01
+              MO Center= -1.9D-15, -1.1D-14, -1.6D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      1.839351  1 Mg dxy               26      0.183257  2 O  px         
@@ -941,16 +954,19 @@ task scf gradient
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     42.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000
+     1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1     -5.369580      0.000000      0.000000
+     1   0 0 1     -5.369584      0.000000      0.000000
 
-     2   2 0 0    -22.490880      0.000000      0.000000
+     2   2 0 0    -22.490884      0.000000      0.000000
      2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -29.379935      0.000000     77.702320
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -29.379941      0.000000     77.702320
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2     -8.213930      0.000000    243.895748
+     2   0 0 2     -8.213902      0.000000    243.895748
+
+
+ Parallel integral file used      69 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -969,67 +985,67 @@ nuclear repulsion gradient
      0.000000    -1.659115    -1.746625
 
 weighted density gradient  
-    -0.000000    -0.000000     0.010582
-     0.000000     0.237792     0.129579
-    -0.000000    -0.237792     0.129579
-    -0.000000    -0.000000     0.076962
-    -0.000000     0.000000    -0.181176
-     0.000000     0.163417    -0.082763
-     0.000000    -0.163417    -0.082763
+     0.000000     0.000000     0.010565
+    -0.000000     0.237796     0.129581
+     0.000000    -0.237796     0.129581
+     0.000000     0.000000     0.076931
+    -0.000000     0.000000    -0.181131
+    -0.000000     0.163415    -0.082764
+     0.000000    -0.163415    -0.082764
 
 kinetic energy gradient  
-     0.000000     0.000000   -34.520096
-    -0.000000   -32.467587    -1.628486
-     0.000000    32.467587    -1.628486
-     0.000000     0.000000     5.818025
-     0.000000    -0.000000    23.772781
-    -0.000000    -4.767362     4.093131
-     0.000000     4.767362     4.093131
+    -0.000000    -0.000000   -34.520251
+     0.000000   -32.467553    -1.628475
+    -0.000000    32.467553    -1.628475
+     0.000000     0.000000     5.818673
+     0.000000    -0.000000    23.772241
+     0.000000    -4.767336     4.093143
+    -0.000000     4.767336     4.093143
 
 2-electron gradient  
-    -0.000000    -0.000000    15.740578
-     0.000000    16.430580     1.129523
-    -0.000000   -16.430580     1.129523
-    -0.000000    -0.000000     0.107507
-    -0.000000     0.000000   -13.558933
-     0.000000     2.961326    -2.274099
-    -0.000000    -2.961326    -2.274099
+     0.000000     0.000000    15.740758
+    -0.000000    16.430539     1.129497
+     0.000000   -16.430539     1.129497
+    -0.000000    -0.000000     0.106889
+    -0.000000     0.000000   -13.558432
+    -0.000000     2.961297    -2.274104
+     0.000000    -2.961297    -2.274104
 
 nuclear-cosmo charge gradient  
-     0.000000    -0.000000    -0.532309
-    -0.000000     0.244363     0.302046
-    -0.000000    -0.244363     0.302046
+    -0.000000    -0.000000    -0.532310
+     0.000000     0.244363     0.302046
+     0.000000    -0.244363     0.302046
     -0.000000    -0.000000     0.126623
-     0.000000    -0.000000    -0.194275
-     0.000000     0.002616    -0.002065
-    -0.000000    -0.002616    -0.002065
+     0.000000     0.000000    -0.194275
+    -0.000000     0.002616    -0.002066
+    -0.000000    -0.002616    -0.002066
 
 electron-cosmo charge gradient  
-    -0.000000     0.000000     0.609793
-     0.000000    -0.238461    -0.350054
-     0.000000     0.238461    -0.350054
-     0.000000     0.000000    -0.134863
-    -0.000000    -0.000000     0.204101
-    -0.000000    -0.018270     0.010539
-     0.000000     0.018270     0.010539
+     0.000000     0.000000     0.609793
+    -0.000000    -0.238460    -0.350054
+    -0.000000     0.238460    -0.350054
+     0.000000     0.000000    -0.134861
+    -0.000000    -0.000000     0.204097
+     0.000000    -0.018270     0.010539
+    -0.000000     0.018270     0.010539
 
 cosmo charge-cosmo charge gradient  
-    -0.000000     0.000000    -0.017904
-     0.000000    -0.002268     0.008788
-     0.000000     0.002268     0.008788
+     0.000000     0.000000    -0.017904
+    -0.000000    -0.002268     0.008788
+    -0.000000     0.002268     0.008788
     -0.000000    -0.000000     0.001724
      0.000000    -0.000000    -0.001408
-     0.000000    -0.000008     0.000006
-    -0.000000     0.000008     0.000006
+    -0.000000    -0.000008     0.000006
+     0.000000     0.000008     0.000006
 
 total RHF gradient
-     0.000000    -0.000000     0.056890
-    -0.000000    -0.008798    -0.034458
-    -0.000000     0.008798    -0.034458
-     0.000000     0.000000     0.032891
-     0.000000     0.000000    -0.017111
-     0.000000     0.000835    -0.001877
-    -0.000000    -0.000835    -0.001877
+    -0.000000    -0.000000     0.056898
+    -0.000000    -0.008801    -0.034470
+     0.000000     0.008801    -0.034470
+    -0.000000    -0.000000     0.032893
+    -0.000000    -0.000000    -0.017109
+     0.000000     0.000830    -0.001871
+     0.000000    -0.000830    -0.001871
 
 
 
@@ -1037,23 +1053,23 @@ total RHF gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 mg      0.000000   0.000000  -2.966741    0.000000  -0.000000   0.056890
-   2 o       0.000000  -2.114790  -0.224240   -0.000000  -0.008798  -0.034458
-   3 o       0.000000   2.114790  -0.224240   -0.000000   0.008798  -0.034458
-   4 c       0.000000   0.000000   1.218908    0.000000   0.000000   0.032891
-   5 c       0.000000   0.000000   3.729953    0.000000   0.000000  -0.017111
-   6 h       0.000000  -1.752848   4.747782    0.000000   0.000835  -0.001877
-   7 h       0.000000   1.752848   4.747782   -0.000000  -0.000835  -0.001877
+   1 mg      0.000000   0.000000  -2.966741   -0.000000  -0.000000   0.056898
+   2 o       0.000000  -2.114790  -0.224240   -0.000000  -0.008801  -0.034470
+   3 o       0.000000   2.114790  -0.224240    0.000000   0.008801  -0.034470
+   4 c       0.000000   0.000000   1.218908   -0.000000  -0.000000   0.032893
+   5 c       0.000000   0.000000   3.729953   -0.000000  -0.000000  -0.017109
+   6 h       0.000000  -1.752848   4.747782    0.000000   0.000830  -0.001871
+   7 h       0.000000   1.752848   4.747782    0.000000  -0.000830  -0.001871
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.03   |       2.36   |
+                 |  CPU   |       0.05   |       3.37   |
                  ----------------------------------------
-                 |  WALL  |       0.03   |       2.36   |
+                 |  WALL  |       0.05   |       3.37   |
                  ----------------------------------------
 
- Task  times  cpu:       25.1s     wall:       25.1s
+ Task  times  cpu:        7.1s     wall:        7.1s
 
 
                                 NWChem Input Module
@@ -1065,17 +1081,6 @@ total RHF gradient
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  844      844     8.06e+04 4512     7856        0        0     2135     
-number of processes/call 8.16e+13 7.95e+14 3.51e+14 0.00e+00 0.00e+00
-bytes total:             4.47e+07 2.17e+07 7.89e+06 0.00e+00 0.00e+00 1.71e+04
-bytes remote:            4.73e+06 5.52e+05 7.17e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 595768 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1084,11 +1089,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        20	        31
+	maximum number of blocks	        21	        31
 	current total bytes		         0	         0
-	maximum total bytes		     80136	  32932328
-	maximum total K-bytes		        81	     32933
-	maximum total M-bytes		         1	        33
+	maximum total bytes		  50891408	  32932312
+	maximum total K-bytes		     50892	     32933
+	maximum total M-bytes		        51	        33
 
 
                                      CITATION
@@ -1124,24 +1129,24 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
-   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
-     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
-       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
-       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
-      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
-        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:       25.2s     wall:       25.2s
+ Total times  cpu:        7.2s     wall:        7.2s

QA/tests/cosmo_h2o/cosmo_h2o.out

@@ -1,5 +1,5 @@
- argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw
- 
+ argument  1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -32,26 +32,26 @@ task scf energy
 
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
+
                               Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -68,20 +68,20 @@ task scf energy
            ---------------
 
     hostname        = durian
-    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
-    date            = Fri Oct 14 09:23:33 2022
+    program         = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem
+    date            = Wed Aug  9 15:56:58 2023
 
-    compiled        = Fri_Oct_14_09:23:25_2022
-    source          = /home/edo/nwchem/nwchem.oct
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-2075-g1766b18b9d
-    ga revision     = 5.8.1
+    compiled        = Wed_Aug_09_15:56:44_2023
+    source          = /data/edo/nwchem/nwchemgit/
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb
+    ga revision     = 5.8.0
     use scalapack   = T
-    input           = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw
+    input           = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw
     prefix          = cosmo_h2o_dat.
     data base       = ./cosmo_h2o_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        3
     time left       =     -1s
 
 
@@ -89,27 +89,27 @@ task scf energy
            Memory information
            ------------------
 
-    heap     =  283637706 doubles =   2164.0 Mbytes
-    stack    =  283637709 doubles =   2164.0 Mbytes
-    global   =  162078691 doubles =   1236.6 Mbytes (distinct from heap & stack)
-    total    =  729354106 doubles =   5564.5 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                         h2o
                                         ---
 
@@ -120,47 +120,27 @@ task scf energy
           ------
           auto-z
           ------
-  nzvar                        3
-  ndim                         9
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
-              1        2        3        4        5        6      
-    1    2.0000  -1.0167   0.0000   0.0000   0.0000   0.0000
-    2   -0.2687  -1.0167   0.0000   0.0000   0.0000   0.0000
-    3   -1.0167   5.0550   0.0000   0.0000   0.0000   0.0000
-    4   -0.2687   0.0000   0.0000   0.0000   0.0000   0.0000
-    5    2.0000   0.0000   0.0000   0.0000   0.0000   0.0000
-    6   -1.0167   0.0000   0.0000   0.0000   0.0000   0.0000
-  no constraints, skipping     0.000000000000000     
-  nzvar                        3
-  ndim                         9
 
-              1        2        3        4        5        6      
-    1    2.0000  -1.0167   0.0000   0.0000   0.0000   0.0000
-    2   -0.2687  -1.0167   0.0000   0.0000   0.0000   0.0000
-    3   -1.0167   5.0550   0.0000   0.0000   0.0000   0.0000
-    4   -0.2687   0.0000   0.0000   0.0000   0.0000   0.0000
-    5    2.0000   0.0000   0.0000   0.0000   0.0000   0.0000
-    6   -1.0167   0.0000   0.0000   0.0000   0.0000   0.0000
-  no constraints, skipping     0.000000000000000     
- 
- 
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 o                    8.0000     0.00000000     0.00000000    -0.04860203
     2 h                    1.0000     0.75456554     0.00000000     0.52430107
     3 h                    1.0000    -0.75456554     0.00000000     0.52430107
- 
+
       Atomic Mass 
       ----------- 
- 
+
       o                 15.994910
       h                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.2874668371
 
@@ -169,21 +149,21 @@ task scf energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     1.2468145009
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.94741
     2 Stretch                  1     3                       0.94741
     3 Bend                     2     1     3               105.58490
- 
- 
+
+
             XYZ format geometry
             -------------------
      3
@@ -191,7 +171,7 @@ task scf energy
  o                     0.00000000     0.00000000    -0.04860203
  h                     0.75456554     0.00000000     0.52430107
  h                    -0.75456554     0.00000000     0.52430107
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -229,21 +209,21 @@ task scf energy
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   h (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -251,11 +231,11 @@ task scf energy
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
   3 P  1.10000000E+00  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -266,19 +246,19 @@ task scf energy
  h                          6-31g**                  3        5   2s1p
 
 
- 
+ in cosmo_initialize ...
+
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.0000
 
           ---------------
           -cosmo- solvent
           ---------------
  Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
+ dielectric constant -eps-     =  78.00
+ screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
 
  solvent accessible surface
@@ -315,11 +295,11 @@ task scf energy
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
                                         h2o
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    25
@@ -342,17 +322,15 @@ task scf energy
  h                          6-31g**                  3        5   2s1p
 
 
-  max2e                      1296
-  mem2                     54080
 
- Forming initial guess at       2.1s
+ Forming initial guess at       0.1s
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.75081731
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -361,9 +339,9 @@ task scf energy
  2-e energy   =      36.655964
  HOMO         =      -0.474852
  LUMO         =       0.117559
- 
 
- Starting SCF solution at       2.2s
+
+ Starting SCF solution at       0.1s
 
 
 
@@ -377,42 +355,54 @@ task scf energy
 
      COSMO gas phase
 
+ #quartets = 3.081D+03 #integrals = 2.937D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./cosmo_h2o_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   =  96736
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -75.9892268445  8.38D-01  3.47D-01      0.8
-                 2      -76.0214334272  1.75D-01  9.15D-02      1.0
-                 3      -76.0235574624  1.41D-02  7.51D-03      1.2
-                 4      -76.0235721772  1.96D-04  7.59D-05      1.4
-                 5      -76.0235721797  7.16D-06  3.64D-06      1.6
+                 1      -75.9892268445  8.38D-01  3.47D-01      0.3
+                 2      -76.0214334273  1.75D-01  9.15D-02      0.3
+                 3      -76.0235574625  1.41D-02  7.51D-03      0.3
+                 4      -76.0235721772  1.96D-04  7.59D-05      0.4
+                 5      -76.0235721798  7.16D-06  3.64D-06      0.4
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -76.0400465994  1.54D-01  6.86D-02      1.6
-                 2      -76.0426135645  2.90D-02  1.60D-02      1.8
-                 3      -76.0427427664  5.05D-03  2.49D-03      2.1
-                 4      -76.0427453653  7.90D-04  3.91D-04      2.4
-                 5      -76.0427454269  1.23D-04  6.13D-05      2.7
-                 6      -76.0427454284  1.94D-05  9.38D-06      2.9
+                 1      -76.0400455079  1.54D-01  6.86D-02      0.4
+                 2      -76.0426121158  2.90D-02  1.60D-02      0.4
+                 3      -76.0427412902  5.05D-03  2.49D-03      0.4
+                 4      -76.0427438882  7.90D-04  3.91D-04      0.5
+                 5      -76.0427439498  1.23D-04  6.13D-05      0.5
+                 6      -76.0427439513  1.94D-05  9.38D-06      0.5
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -76.0235721797
-                 sol phase energy =       -76.0427454284
- (electrostatic) solvation energy =         0.0191732487 (   12.03 kcal/mol)
+                 gas phase energy =       -76.0235721798
+                 sol phase energy =       -76.0427439513
+ (electrostatic) solvation energy =         0.0191717715 (   12.03 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -76.042745428434
-      One-electron energy =   -123.585519625103
-      Two-electron energy =     38.056111968950
+         Total SCF energy =    -76.042743951305
+      One-electron energy =   -123.585495564009
+      Two-electron energy =     38.056104668153
  Nuclear repulsion energy =      9.287466837077
-             COSMO energy =      0.199195390642
+             COSMO energy =      0.199180107474
 
-        Time for solution =      2.2s
+        Time for solution =      0.4s
 
 
              Final eigenvalues
@@ -434,122 +424,122 @@ task scf energy
    13    1.4120
    14    1.7968
    15    1.8125
- 
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
- Vector    2  Occ=2.000000D+00  E=-1.352713D+00
-              MO Center= -8.2D-16,  2.0D-17,  1.1D-01, r^2= 5.0D-01
+
+ Vector    2  Occ=2.000000D+00  E=-1.352712D+00
+              MO Center=  1.9D-16, -3.8D-17,  1.1D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.472002  1 O  s                  6      0.433840  1 O  s          
+     2      0.472002  1 O  s                  6      0.433839  1 O  s          
      1     -0.212229  1 O  s          
- 
- Vector    3  Occ=2.000000D+00  E=-7.158332D-01
-              MO Center= -3.0D-16,  2.3D-17,  1.5D-01, r^2= 7.4D-01
+
+ Vector    3  Occ=2.000000D+00  E=-7.158327D-01
+              MO Center=  9.5D-16, -5.1D-18,  1.5D-01, r^2= 7.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.511141  1 O  px                 7      0.295741  1 O  px         
+     3      0.511141  1 O  px                 7      0.295739  1 O  px         
     16      0.234072  2 H  s                 21     -0.234072  3 H  s          
- 
- Vector    4  Occ=2.000000D+00  E=-5.880384D-01
-              MO Center= -3.4D-16,  7.4D-18, -1.2D-01, r^2= 6.7D-01
+
+ Vector    4  Occ=2.000000D+00  E=-5.880368D-01
+              MO Center= -6.9D-16, -2.7D-17, -1.2D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.560786  1 O  pz                 9      0.411264  1 O  pz         
-     6     -0.310059  1 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-5.141592D-01
-              MO Center= -4.4D-17, -8.2D-17, -2.9D-02, r^2= 6.1D-01
+     5      0.560786  1 O  pz                 9      0.411263  1 O  pz         
+     6     -0.310061  1 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.141579D-01
+              MO Center= -6.8D-17,  1.0D-16, -2.9D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.630959  1 O  py                 8      0.510022  1 O  py         
- 
- Vector    6  Occ=0.000000D+00  E= 2.368405D-01
-              MO Center=  5.9D-14,  1.4D-17,  7.1D-01, r^2= 2.6D+00
+     4      0.630959  1 O  py                 8      0.510021  1 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 2.368388D-01
+              MO Center=  9.2D-14,  2.3D-17,  7.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.392002  1 O  s                 17     -1.045533  2 H  s          
-    22     -1.045533  3 H  s                  9      0.500024  1 O  pz         
-     5      0.187091  1 O  pz         
- 
- Vector    7  Occ=0.000000D+00  E= 3.321017D-01
-              MO Center= -4.5D-14, -1.5D-20,  6.9D-01, r^2= 2.8D+00
+     6      1.392007  1 O  s                 17     -1.045534  2 H  s          
+    22     -1.045534  3 H  s                  9      0.500025  1 O  pz         
+     5      0.187093  1 O  pz         
+
+ Vector    7  Occ=0.000000D+00  E= 3.320998D-01
+              MO Center= -7.9D-14, -4.0D-19,  6.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.422440  2 H  s                 22     -1.422440  3 H  s          
-     7     -0.847991  1 O  px                 3     -0.324946  1 O  px         
- 
+    17      1.422441  2 H  s                 22     -1.422441  3 H  s          
+     7     -0.847992  1 O  px                 3     -0.324946  1 O  px         
+
  Vector    8  Occ=0.000000D+00  E= 1.011688D+00
-              MO Center= -1.7D-15,  2.6D-17,  1.9D-01, r^2= 1.5D+00
+              MO Center=  2.0D-14, -1.6D-17,  1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.774140  2 H  s                 21     -0.774140  3 H  s          
-    17     -0.551931  2 H  s                 22      0.551931  3 H  s          
-     7     -0.472768  1 O  px                12      0.473756  1 O  dxz        
- 
- Vector    9  Occ=0.000000D+00  E= 1.074478D+00
-              MO Center=  7.2D-15,  4.6D-16, -3.3D-01, r^2= 1.2D+00
+    17     -0.551934  2 H  s                 22      0.551934  3 H  s          
+     7     -0.472761  1 O  px                12      0.473756  1 O  dxz        
+
+ Vector    9  Occ=0.000000D+00  E= 1.074480D+00
+              MO Center=  1.4D-14, -4.4D-16, -3.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.922917  1 O  s                  5      0.783538  1 O  pz         
-     9     -0.772611  1 O  pz                 2     -0.471655  1 O  s          
-    10     -0.418745  1 O  dxx               15     -0.274146  1 O  dzz        
-    16     -0.234416  2 H  s                 21     -0.234416  3 H  s          
-    17      0.181118  2 H  s                 22      0.181118  3 H  s          
- 
+     6      0.922866  1 O  s                  5      0.783534  1 O  pz         
+     9     -0.772601  1 O  pz                 2     -0.471628  1 O  s          
+    10     -0.418743  1 O  dxx               15     -0.274139  1 O  dzz        
+    16     -0.234437  2 H  s                 21     -0.234437  3 H  s          
+    17      0.181140  2 H  s                 22      0.181140  3 H  s          
+
  Vector   10  Occ=0.000000D+00  E= 1.122583D+00
-              MO Center=  2.1D-14, -2.3D-16,  3.1D-01, r^2= 1.6D+00
+              MO Center= -2.0D-14,  1.6D-16,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.347485  1 O  s                  2     -0.770193  1 O  s          
-    16      0.698779  2 H  s                 21      0.698779  3 H  s          
-    17     -0.612168  2 H  s                 22     -0.612168  3 H  s          
-     9     -0.409667  1 O  pz                13     -0.376831  1 O  dyy        
-    15     -0.205572  1 O  dzz        
- 
- Vector   11  Occ=0.000000D+00  E= 1.147036D+00
-              MO Center=  2.5D-16,  7.8D-16, -5.4D-02, r^2= 1.1D+00
+     6      1.347513  1 O  s                  2     -0.770208  1 O  s          
+    16      0.698772  2 H  s                 21      0.698772  3 H  s          
+    17     -0.612161  2 H  s                 22     -0.612161  3 H  s          
+     9     -0.409692  1 O  pz                13     -0.376834  1 O  dyy        
+    15     -0.205581  1 O  dzz        
+
+ Vector   11  Occ=0.000000D+00  E= 1.147038D+00
+              MO Center=  2.5D-16, -8.1D-16, -5.4D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8     -1.042924  1 O  py                 4      0.966835  1 O  py         
- 
- Vector   12  Occ=0.000000D+00  E= 1.284829D+00
-              MO Center=  2.3D-14, -9.6D-17,  2.8D-02, r^2= 1.6D+00
+
+ Vector   12  Occ=0.000000D+00  E= 1.284830D+00
+              MO Center=  8.4D-15, -1.0D-16,  2.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.778658  1 O  px                17     -1.029092  2 H  s          
-    22      1.029092  3 H  s                  3     -0.877218  1 O  px         
-    12      0.304936  1 O  dxz               18      0.178825  2 H  px         
+     7      1.778659  1 O  px                17     -1.029088  2 H  s          
+    22      1.029088  3 H  s                  3     -0.877218  1 O  px         
+    12      0.304934  1 O  dxz               18      0.178825  2 H  px         
     23      0.178825  3 H  px         
- 
+
  Vector   13  Occ=0.000000D+00  E= 1.411976D+00
-              MO Center= -5.9D-14, -1.1D-15,  4.7D-01, r^2= 1.4D+00
+              MO Center= -3.4D-14,  1.0D-15,  4.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.569532  1 O  s                  2     -1.391558  1 O  s          
-     9      1.096136  1 O  pz                17     -0.808816  2 H  s          
-    22     -0.808816  3 H  s                 10     -0.586864  1 O  dxx        
-     5     -0.434937  1 O  pz                15     -0.350641  1 O  dzz        
-    16     -0.322450  2 H  s                 21     -0.322450  3 H  s          
- 
+     6      3.569534  1 O  s                  2     -1.391559  1 O  s          
+     9      1.096134  1 O  pz                17     -0.808815  2 H  s          
+    22     -0.808815  3 H  s                 10     -0.586864  1 O  dxx        
+     5     -0.434936  1 O  pz                15     -0.350641  1 O  dzz        
+    16     -0.322451  2 H  s                 21     -0.322451  3 H  s          
+
  Vector   14  Occ=0.000000D+00  E= 1.796830D+00
-              MO Center= -4.7D-17, -1.8D-16,  1.8D-01, r^2= 7.6D-01
+              MO Center=  1.3D-15,  1.1D-16,  1.8D-01, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.181045  1 O  dxy               19      0.342597  2 H  py         
-    24     -0.342597  3 H  py         
- 
- Vector   15  Occ=0.000000D+00  E= 1.812538D+00
-              MO Center= -8.6D-16,  1.6D-17,  5.3D-02, r^2= 8.1D-01
+    11      1.181043  1 O  dxy               19      0.342598  2 H  py         
+    24     -0.342598  3 H  py         
+
+ Vector   15  Occ=0.000000D+00  E= 1.812540D+00
+              MO Center=  5.4D-16, -4.6D-17,  5.3D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15     -0.793915  1 O  dzz                6      0.788856  1 O  s          
-     9      0.441205  1 O  pz                13      0.278397  1 O  dyy        
-     2     -0.272959  1 O  s                 20     -0.254518  2 H  pz         
-    25     -0.254518  3 H  pz                10      0.248902  1 O  dxx        
-    16     -0.217575  2 H  s                 21     -0.217575  3 H  s          
- 
+    15     -0.793914  1 O  dzz                6      0.788859  1 O  s          
+     9      0.441208  1 O  pz                13      0.278397  1 O  dyy        
+     2     -0.272960  1 O  s                 20     -0.254519  2 H  pz         
+    25     -0.254519  3 H  pz                10      0.248901  1 O  dxx        
+    16     -0.217576  2 H  s                 21     -0.217576  3 H  s          
+
 
  center of mass
  --------------
@@ -560,7 +550,7 @@ task scf energy
            2.098117097590           0.000000000000           0.000000000000
            0.000000000000           6.196445222521           0.000000000000
            0.000000000000           0.000000000000           4.098328124931
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -569,33 +559,36 @@ task scf energy
     1 O    8     8.78   2.00  0.88  2.91  0.90  2.06  0.03
     2 H    1     0.61   0.47  0.10  0.04
     3 H    1     0.61   0.47  0.10  0.04
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     10.000000
- 
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      1.018221      0.000000      1.246815
- 
-     2   2 0 0     -2.857269      0.000000      4.066508
+
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      1.018208      0.000000      1.246815
+
+     2   2 0 0     -2.857282      0.000000      4.066508
      2   1 1 0     -0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -5.337293      0.000000      0.000000
+     2   0 2 0     -5.337291      0.000000      0.000000
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2     -4.146047      0.000000      2.030795
- 
+     2   0 0 2     -4.146053      0.000000      2.030795
+
+
+ Parallel integral file used       3 records with       0 large values
+
+
+ Task  times  cpu:        0.5s     wall:        0.5s
+
 
- Task  times  cpu:        2.3s     wall:        2.3s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -609,18 +602,18 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        20	        26
+	maximum number of blocks	        21	        26
 	current total bytes		         0	         0
-	maximum total bytes		     80136	  22509640
-	maximum total K-bytes		        81	     22510
-	maximum total M-bytes		         1	        23
- 
- 
+	maximum total bytes		   1589312	  22509608
+	maximum total K-bytes		      1590	     22510
+	maximum total M-bytes		         2	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
+
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
@@ -646,15 +639,15 @@ MA usage statistics:
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
- 
+
                                       AUTHORS
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
        A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-        H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
     K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
      M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
-    S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
         A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@@ -669,4 +662,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        3.0s     wall:        4.4s
+ Total times  cpu:        0.6s     wall:        0.6s

QA/tests/cosmo_params/cosmo_params.nw

@@ -13,11 +13,11 @@ basis
 end
  cosmo
    dielec 78.0
-   parameters marat.par
+#   parameters marat.par
    rsolv  0.50
    lineq  0
-#   radius 1.40
-#          1.06
-#          1.16
+   radius 1.40
+          1.06
+          1.16
  end
  task dft energy

QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw

@@ -0,0 +1,61 @@
+echo
+
+start 
+
+geometry units au noautoz noautosym noprint
+O 0.000000 0.000000 0.000000 
+Si 3.014576 0.000000 0.000000 
+Si -2.508676 -1.669137 0.090355 
+O 3.981166 -1.323122 -2.508935 
+O 3.870273 2.910825 0.000000 
+O 4.041116 -1.465033 2.376888 
+O -2.655663 -3.328781 -2.400368 
+O -2.480544 -3.435889 2.483573 
+O -4.832471 0.280842 0.142363 
+Si 5.637169 -3.319181 -4.029830 
+Si 5.930953 4.953101 0.791790 
+Si 5.468246 -2.250324 4.885188 
+Si -7.654391 0.847590 1.014023 
+Si -3.158194 -4.857247 5.026302 
+Si -2.974151 -5.921535 -3.888964 
+H 5.270061 -6.079998 -2.949279 
+H 8.494671 -2.562004 -3.822741 
+H 4.688562 -3.250915 -6.887353 
+H 4.114112 -1.013523 7.254688 
+H 5.390639 -5.229699 5.239395 
+H 8.311107 -1.375146 4.719652 
+H 5.236878 7.507709 -0.616368 
+H 5.938739 5.355645 3.732678 
+H 8.621652 4.058320 -0.087848 
+H -1.107625 -8.007345 -2.844945 
+H -5.765149 -6.871347 -3.589463 
+H -2.308182 -5.365343 -6.772894 
+H -2.645080 -3.056162 7.365261 
+H -1.433339 -7.291917 5.351028 
+H -6.013502 -5.704069 4.953988 
+H -8.533456 3.346292 -0.391100 
+H -7.795607 1.205101 3.957357 
+H -9.424475 -1.395251 0.207369 
+end
+
+basis "ao basis" spherical
+*  library "DZVP2 (DFT Orbital)"
+end
+
+basis "cd basis" spherical
+*  library "DGauss A2 DFT Coulomb Fitting"
+end
+
+dft
+noio
+noprint "final vectors analysis" multipole
+tolerances acccoul 10
+convergence damp 70 ncydp 2
+end
+set tolguess 1d-5
+
+set dft:scaladiag e
+
+task dft
+
+

QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.out

@@ -0,0 +1,599 @@
+ argument  1 = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+
+start
+
+geometry units au noautoz noautosym noprint
+O 0.000000 0.000000 0.000000
+Si 3.014576 0.000000 0.000000
+Si -2.508676 -1.669137 0.090355
+O 3.981166 -1.323122 -2.508935
+O 3.870273 2.910825 0.000000
+O 4.041116 -1.465033 2.376888
+O -2.655663 -3.328781 -2.400368
+O -2.480544 -3.435889 2.483573
+O -4.832471 0.280842 0.142363
+Si 5.637169 -3.319181 -4.029830
+Si 5.930953 4.953101 0.791790
+Si 5.468246 -2.250324 4.885188
+Si -7.654391 0.847590 1.014023
+Si -3.158194 -4.857247 5.026302
+Si -2.974151 -5.921535 -3.888964
+H 5.270061 -6.079998 -2.949279
+H 8.494671 -2.562004 -3.822741
+H 4.688562 -3.250915 -6.887353
+H 4.114112 -1.013523 7.254688
+H 5.390639 -5.229699 5.239395
+H 8.311107 -1.375146 4.719652
+H 5.236878 7.507709 -0.616368
+H 5.938739 5.355645 3.732678
+H 8.621652 4.058320 -0.087848
+H -1.107625 -8.007345 -2.844945
+H -5.765149 -6.871347 -3.589463
+H -2.308182 -5.365343 -6.772894
+H -2.645080 -3.056162 7.365261
+H -1.433339 -7.291917 5.351028
+H -6.013502 -5.704069 4.953988
+H -8.533456 3.346292 -0.391100
+H -7.795607 1.205101 3.957357
+H -9.424475 -1.395251 0.207369
+end
+
+basis "ao basis" spherical
+*  library "DZVP2 (DFT Orbital)"
+end
+
+basis "cd basis" spherical
+*  library "DGauss A2 DFT Coulomb Fitting"
+end
+
+dft
+noio
+noprint "final vectors analysis" multipole
+tolerances acccoul 10
+convergence damp 70 ncydp 2
+end
+set tolguess 1d-5
+
+set dft:scaladiag e
+
+task dft
+
+
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WD86392
+    program         = /Users/edo/nwchem/nwchem-june21/bin/MACX64/nwchem
+    date            = Wed Jun 28 17:21:56 2023
+
+    compiled        = Wed_Jun_28_16:58:59_2023
+    source          = /Users/edo/nwchem/nwchem-june21
+    nwchem branch   = 7.2.0
+    nwchem revision = v7.2.0-beta1-523-g5d0ab8d56c
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-june21/QA/tests/dft_siosi3_elpa/dft_siosi3_elpa.nw
+    prefix          = dft_siosi3_elpa.
+    data base       = ./dft_siosi3_elpa.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =   26214401 doubles =    200.0 Mbytes
+    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
+    total    =  104857597 doubles =    800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                    DZVP2 (DFT Orbital)             on all atoms 
+
+
+
+
+ Summary of "cd basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                DGauss A2 DFT Coulomb Fitting       on all atoms 
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.08144020E+04  0.000781
+  1 S  1.62375320E+03  0.006010
+  1 S  3.70182740E+02  0.030522
+  1 S  1.04974750E+02  0.114009
+  1 S  3.39844220E+01  0.301957
+  1 S  1.19843120E+01  0.457111
+  1 S  4.38597040E+00  0.243248
+
+  2 S  1.06300340E+01 -0.078765
+  2 S  9.39852600E-01  0.570630
+
+  3 S  2.76621300E-01  1.000000
+
+  4 P  6.15442180E+01  0.006624
+  4 P  1.42761940E+01  0.046464
+  4 P  4.33176790E+00  0.174423
+  4 P  1.47660430E+00  0.366612
+  4 P  4.95985700E-01  0.436936
+
+  5 P  1.54483600E-01  1.000000
+
+  6 D  8.00000000E-01  1.000000
+
+  Si (Silicon)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  4.23939270E+04 -0.000590
+  1 S  6.26411290E+03 -0.004648
+  1 S  1.40785520E+03 -0.024247
+  1 S  3.92203960E+02 -0.095679
+  1 S  1.24626880E+02 -0.274817
+  1 S  4.33672480E+01 -0.464024
+  1 S  1.57102370E+01 -0.284712
+
+  2 S  3.52235690E+01  0.090085
+  2 S  3.55172360E+00 -0.576453
+  2 S  1.25288180E+00 -0.500297
+
+  3 S  1.94520470E+00 -0.150764
+  3 S  2.36854700E-01  0.674633
+
+  4 S  8.59243000E-02  1.000000
+
+  5 P  3.68521470E+02  0.003145
+  5 P  8.36558130E+01  0.026245
+  5 P  2.56576850E+01  0.119628
+  5 P  8.99255640E+00  0.320971
+  5 P  3.24806860E+00  0.475024
+  5 P  1.13807290E+00  0.277407
+
+  6 P  5.28409400E-01  0.229109
+  6 P  1.83133700E-01  0.548326
+
+  7 P  6.25550000E-02  1.000000
+
+  8 D  4.50000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.09991780E+01  0.009661
+  1 S  7.48321810E+00  0.073729
+  1 S  1.77746760E+00  0.295858
+  1 S  5.19329500E-01  0.715905
+
+  2 S  1.54110000E-01  1.000000
+
+  3 P  7.50000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                    DZVP2 (DFT Orbital)            6       14   3s2p1d
+ Si                   DZVP2 (DFT Orbital)            8       18   4s3p1d
+ H                    DZVP2 (DFT Orbital)            3        5   2s1p
+
+
+                      Basis "cd basis" -> "cd basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.56600000E+03  1.000000
+
+  2 S  5.70000000E+02  1.000000
+
+  3 S  1.63000000E+02  1.000000
+
+  4 S  4.65000000E+01  1.000000
+
+  5 S  1.70000000E+01  1.000000
+
+  6 P  1.70000000E+01  1.000000
+
+  7 S  3.80000000E+00  1.000000
+
+  8 P  3.80000000E+00  1.000000
+
+  9 S  1.08000000E+00  1.000000
+
+ 10 P  1.08000000E+00  1.000000
+
+ 11 S  3.10000000E-01  1.000000
+
+ 12 P  3.10000000E-01  1.000000
+
+ 13 D  1.70000000E+01  1.000000
+
+ 14 D  3.80000000E+00  1.000000
+
+ 15 D  1.08000000E+00  1.000000
+
+ 16 D  3.10000000E-01  1.000000
+
+  Si (Silicon)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.83000000E+03  1.000000
+
+  2 S  1.96600000E+03  1.000000
+
+  3 S  4.92000000E+02  1.000000
+
+  4 S  1.23000000E+02  1.000000
+
+  5 S  3.07200000E+01  1.000000
+
+  6 S  9.60000000E+00  1.000000
+
+  7 P  9.60000000E+00  1.000000
+
+  8 S  1.92000000E+00  1.000000
+
+  9 P  1.92000000E+00  1.000000
+
+ 10 S  4.80000000E-01  1.000000
+
+ 11 P  4.80000000E-01  1.000000
+
+ 12 S  1.20000000E-01  1.000000
+
+ 13 P  1.20000000E-01  1.000000
+
+ 14 D  9.60000000E+00  1.000000
+
+ 15 D  1.92000000E+00  1.000000
+
+ 16 D  4.80000000E-01  1.000000
+
+ 17 D  1.20000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  4.50000000E+01  1.000000
+
+  2 S  7.50000000E+00  1.000000
+
+  3 S  3.00000000E-01  1.000000
+
+  4 S  1.50000000E+00  1.000000
+
+  5 P  1.50000000E+00  1.000000
+
+  6 D  1.50000000E+00  1.000000
+
+
+
+ Summary of "cd basis" -> "cd basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                DGauss A2 DFT Coulomb Fitting     16       40   8s4p4d
+ Si               DGauss A2 DFT Coulomb Fitting     17       41   9s4p4d
+ H                DGauss A2 DFT Coulomb Fitting      6       12   4s1p1d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                    DZVP2 (DFT Orbital)            6       14   3s2p1d
+ Si                   DZVP2 (DFT Orbital)            8       18   4s3p1d
+ H                    DZVP2 (DFT Orbital)            3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    33
+          No. of electrons :   186
+           Alpha electrons :    93
+            Beta electrons :    93
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:   332
+                     number of shells:   160
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:   824
+                     number of shells:   356
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        Slater Exchange Functional  1.000 local    
+                      VWN V Correlation Functional  1.000 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49          16.0       434
+          Si                  1.10       88          19.0       590
+          H                   0.35       45          20.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:  1857
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping(70%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:       -2842.83756834
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =   -2848.848664
+ 1-e energy   =   -8549.719214
+ 2-e energy   =    3387.628173
+ HOMO         =      -0.372773
+ LUMO         =      -0.025221
+
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./dft_siosi3_elpa.movecs
+   Time after variat. SCF:      2.4
+
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:        90824576.
+            This is reduced with Schwarz screening to:        36754520.
+            Incore requires a per proc buffer size of:        11179209.
+          Minimum dble words available (all nodes) is:        52399532
+                   This is reduced (for later use) to:        51586115
+                      proc 0 Suggested buffer size is:        11179209
+                         Max Suggested buffer size is:        11453601
+                              no. integral batches is:            1000
+
+          11.179 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      3.7
+
+ Grid_pts file          = ./dft_siosi3_elpa.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =    132        Max. recs in file   =    499411
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       24.56            24564924
+          Stack Space remaining (MW):       15.03            15031036
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d=70,ls=0.0,diis     1  -2840.8642424415 -5.15D+03  1.06D-02  4.45D+00     6.6
+ d=70,ls=0.0,diis     2  -2840.9887143952 -1.24D-01  3.93D-03  9.11D-01     8.3
+ d= 0,ls=0.0,diis     3  -2841.0614615666 -7.27D-02  2.20D-03  4.96D-01    10.1
+ d= 0,ls=0.0,diis     4  -2841.2430102483 -1.82D-01  6.57D-04  6.13D-02    11.7
+ d= 0,ls=0.0,diis     5  -2841.2505136462 -7.50D-03  1.89D-04  9.04D-03    13.3
+  Resetting Diis
+ d= 0,ls=0.0,diis     6  -2841.2514250162 -9.11D-04  3.93D-05  3.23D-04    15.5
+ d= 0,ls=0.0,diis     7  -2841.2514618562 -3.68D-05  2.47D-05  1.62D-05    17.7
+ d= 0,ls=0.0,diis     8  -2841.2514562228  5.63D-06  1.54D-05  7.18D-05    19.9
+ d= 0,ls=0.0,diis     9  -2841.2514637298 -7.51D-06  2.34D-06  6.55D-07    22.2
+ d= 0,ls=0.0,diis    10  -2841.2514638222 -9.24D-08  4.30D-07  3.59D-08    24.4
+
+
+         Total DFT energy =    -2841.251463822197
+      One electron energy =    -8562.133233988061
+           Coulomb energy =     3628.682421939473
+    Exchange-Corr. energy =     -221.043028547007
+ Nuclear repulsion energy =     2313.242376773399
+
+ Numeric. integr. density =      186.000135796820
+
+     Total iterative time =     20.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.00952295 y =   0.03028985 z =  -0.02257135
+
+ moments of inertia (a.u.)
+ ------------------
+        6246.693956998223       -1350.867456527316         178.358701865298
+       -1350.867456527316       10287.349148271958        -337.687957306077
+         178.358701865298        -337.687957306077       10500.339172729240
+
+ Task  times  cpu:       24.5s     wall:       24.5s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        26	        55
+	current total bytes		         0	         0
+	maximum total bytes		  13195640	 109490280
+	maximum total K-bytes		     13196	    109491
+	maximum total M-bytes		        14	       110
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       24.5s     wall:       24.5s

QA/tests/dftd3_c6cn/dftd3_c6cn.nw

@@ -0,0 +1,62 @@
+echo
+charge 0
+
+geometry noautoz
+O          0.92504        0.99938        2.07185
+O          1.68765        1.57908       -0.29568
+H          3.55204        2.68516        0.28628
+C          0.29661        0.89268        3.31517
+C          2.11209        1.80315        2.02170
+C          2.43675        2.01653        0.57987
+H          0.67784        1.56486        4.44460
+O         -1.08891       -0.62239        2.15648
+O         -1.72707       -1.54708       -0.16299
+H         -3.68169       -2.46110        0.48375
+C         -0.80690        0.02845        3.35278
+C         -2.33997       -1.33013        2.13140
+C         -2.56045       -1.79603        0.72196
+H         -1.50976       -0.14582        4.51669
+Ca         0.00000        0.00000        0.00000
+O         -0.92505        0.99938       -2.07185
+O         -1.68765        1.57908        0.29568
+H         -3.55205        2.68516       -0.28628
+C         -0.29662        0.89268       -3.31516
+C         -2.11210        1.80315       -2.02170
+C         -2.43676        2.01653       -0.57987
+H         -0.67784        1.56486       -4.44460
+O          1.08890       -0.62239       -2.15647
+O          1.72706       -1.54708        0.16299
+H          3.68169       -2.46110       -0.48374
+C          0.80690        0.02845       -3.35278
+C          2.33996       -1.33013       -2.13140
+C          2.56044       -1.79603       -0.72196
+H          1.50975       -0.14582       -4.51669
+H          2.97119        1.25775        2.53560
+H          1.91900        2.79894        2.54200
+H          1.85225        2.99521        0.59220
+H         -3.18534       -0.63249        2.44484
+H         -2.28804       -2.21902        2.84328
+H         -2.02490       -2.77456        0.95706
+H         -2.97119        1.25775       -2.53560
+H         -1.91901        2.79894       -2.54200
+H         -1.85225        2.99521       -0.59220
+H          3.18533       -0.63249       -2.44484
+H          2.28803       -2.21902       -2.84328
+H          2.02489       -2.77456       -0.95706
+
+end 
+
+basis "ao basis" spherical
+* library def2-svp
+end
+
+
+
+dft
+direct
+xc cpbe96 xpbe96
+adft
+disp vdw 4
+convergence fast
+end
+task dft

QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw

@@ -5,7 +5,7 @@ title "dmo_tddft_cd_velocity"
 start dmo_tddft_cd_velocity
 
 geometry units angstrom
-symmetry c1
+#symmetry c1
 C       -1.0434290        0.6153280       -0.0615190
 C        0.1515990       -0.0360920        0.4888630
 H        0.1531120       -0.2526560        1.5570100
@@ -24,20 +24,11 @@ end
 
 charge 0
 
-scf
-  semidirect filesize 0
-  maxiter 100
-end
 
-set int:cando_txs f
 dft
- tolerances tight
  grid fine
-  convergence energy 1d-10 nolevelshifting
+  convergence energy 1d-10 
   xc b3lyp
-  iterations 100
-  direct
-  print medium
 end
 
 tddft

QA/tests/gw_symmetry/gw_symmetry.nw

@@ -0,0 +1,42 @@
+title "GW Methane Td"
+start
+echo
+
+memory 2000 mb
+
+ geometry units au
+   c   0.0000000      0.0000000      0.0000000
+   h   1.1828637      1.1828637      1.1828637
+   symmetry group Td
+ end
+
+basis "ao basis" bse spherical
+ * library cc-pvtz
+end
+
+basis "ri basis" bse spherical
+ * library cc-pvtz-rifit
+end
+
+
+dft
+ direct
+ grid nodisk
+ tolerances acccoul 12
+ noprint "final vectors analysis"
+ xc pbe96
+end
+
+gw
+ states alpha occ 1
+end
+
+task dft gw
+
+
+dft
+ sym off
+end
+
+task dft gw
+

QA/tests/h2o2_fde/h2o2_fde.nw

@@ -1,7 +1,6 @@
 start dimer
   title "Water dimer DFT using fragment initial guess"
-  geometry print nocenter noautoz dimer
-  symmetry c1 tol 0.0
+  geometry print nocenter noautoz noautosym dimer
     O   -0.595   1.165  -0.048 
     H    0.110   1.812  -0.170 
     H   -1.452   1.598  -0.154 
@@ -9,14 +8,12 @@ start dimer
     H    0.175  -2.013   0.348
     H    0.177  -0.480   0.010
   end
-  geometry print nocenter noautoz h2o1 
-  symmetry c1 tol 0.0
+  geometry print nocenter noautoz noautosym h2o1 
     O   -0.595   1.165  -0.048
     H    0.110   1.812  -0.170
     H   -1.452   1.598  -0.154
   end
-  geometry print nocenter noautoz h2o2 
-  symmetry c1 tol 0.0
+  geometry print nocenter noautoz noautosym h2o2 
     O    0.724  -1.284   0.034
     H    0.175  -2.013   0.348
     H    0.177  -0.480   0.010
@@ -27,19 +24,26 @@ start dimer
   end
 
   set dft:no_prune true
+  dft
+   sym off
+   adapt off
+   grid xfine
+   tolerances tight
+   convergence energy 1d-9
+  end
 
   set geometry h2o1
-  dft; vectors input atomic output h2o1.movecs; grid xfine; tolerances tight; end
+  dft; vectors input atomic output h2o1.movecs;  end
   task dft
 
   set geometry h2o2
-  dft; vectors input atomic output h2o2.movecs; grid xfine; tolerances tight; end
+  dft; vectors input atomic output h2o2.movecs;  end
   task dft
 
   set geometry dimer
   dft
   vectors input fragment h2o1.movecs h2o2.movecs \
-          output dimer.movecs; tolerances tight; grid xfine;
+          output dimer.movecs; 
   end
   task dft
 
@@ -53,23 +57,23 @@ start dimer
   # Spin-paired Thomas Fermi
   set geometry h2o1
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft;  end
   task dft
 
   # Spin-unpaired 
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts tf; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft;  end
   task dft
 
   # Spin-paired von Weisacker
   set geometry h2o1
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft; end
   task dft
 
   # Spin-unpaired 
   dft; frozemb geometry h2o2 vectors h2o2.movecs; frozemb_ts vw; \
-  vectors input h2o1.movecs output h2o1.fde.movecs; odft; grid xfine; tolerances tight; end
+  vectors input h2o1.movecs output h2o1.fde.movecs; odft; end
   task dft
 
   unset dft:frozemb

QA/tests/hi_zora_sf/hi_zora_sf.nw

@@ -11,12 +11,11 @@ basis spherical
 end
 
 set dft:no_prune T
-set dft:job_grid_acc 1d-20
 set dft:tol_rho 1d-30
 
 dft
- grid xfine
- grid lebedev H 350 18 I 350 18 
+ grid huge
+ tolerances acccoul 15
  xc b3lyp
 end
 

QA/tests/localize-ibo-aa/localize-ibo-aa.nw

@@ -71,7 +71,7 @@ convergence energy 1e-10
 end
 
 property
- localization ibo
+ localization ibo 2
 end
 
 task scf property

QA/tests/localize-ibo-aa/localize-ibo-aa.out

@@ -1,4 +1,4 @@
-running on 4 processors
+running on 6 processors
  argument  1 = acrylic-acid.nw
  
 
@@ -77,12 +77,14 @@ convergence energy 1e-10
 end
 
 property
- localization ibo
+ localization ibo 2
 end
 
+#task scf energy
 task scf property
 
 
+
 ================================================================================
 
 
@@ -90,7 +92,7 @@ task scf property
                                          
  
  
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.0
              --------------------------------------------------------
  
  
@@ -98,7 +100,7 @@ task scf property
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
  
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
  
@@ -123,21 +125,21 @@ task scf property
            Job information
            ---------------
 
-    hostname        = ja31
-    program         = /home/workspace/jochena/nwchem/github-fork-ibo-devel/bin/LINUX64/nwchem
-    date            = Thu May  5 15:37:05 2022
+    hostname        = ja04
+    program         = /home/workspace/jochena/nwchem/github-fork-ibovir-devel/bin/LINUX64/nwchem
+    date            = Tue Feb 14 12:19:49 2023
 
-    compiled        = Thu_May_05_15:36:59_2022
-    source          = /home/workspace/jochena/nwchem/github-fork-ibo-devel
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3953-g107e8544ce
-    ga revision     = 5.8.1
-    use scalapack   = T
+    compiled        = Tue_Feb_14_12:19:44_2023
+    source          = /home/workspace/jochena/nwchem/github-fork-ibovir-devel
+    nwchem branch   = 7.2.0
+    nwchem revision = nwchem_on_git-4622-g8f291f7cfd
+    ga revision     = 5.8.0
+    use scalapack   = F
     input           = acrylic-acid.nw
     prefix          = testjob.
     data base       = ./testjob.db
     status          = startup
-    nproc           =        3
+    nproc           =        5
     time left       =     -1s
 
 
@@ -145,10 +147,10 @@ task scf property
            Memory information
            ------------------
 
-    heap     =    6553596 doubles =     50.0 Mbytes
-    stack    =    6553601 doubles =     50.0 Mbytes
+    heap     =    6553598 doubles =     50.0 Mbytes
+    stack    =    6553595 doubles =     50.0 Mbytes
     global   =   13107200 doubles =    100.0 Mbytes (distinct from heap & stack)
-    total    =   26214397 doubles =    200.0 Mbytes
+    total    =   26214393 doubles =    200.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -265,7 +267,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/github-fork-ibo-devel/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/>
   
 
 
@@ -278,7 +280,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/github-fork-ibo-devel/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/>
   
                       Basis "iao basis" -> "" (spherical)
                       -----
@@ -502,22 +504,22 @@ task scf property
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -265.3310324443  1.42D+00  2.92D-01      0.2
-                 2     -265.4360577045  4.13D-01  8.78D-02      0.4
-                 3     -265.4514376314  3.64D-02  9.22D-03      0.8
-                 4     -265.4516512505  1.03D-03  2.34D-04      1.3
-                 5     -265.4516513710  7.80D-06  1.92D-06      1.9
+                 1     -265.3310324443  1.42D+00  2.92D-01      0.1
+                 2     -265.4360577045  4.13D-01  8.78D-02      0.2
+                 3     -265.4514376314  3.64D-02  9.22D-03      0.4
+                 4     -265.4516512505  1.03D-03  2.34D-04      0.6
+                 5     -265.4516513711  7.80D-06  1.92D-06      0.9
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -265.451651371048
-      One-electron energy =   -682.442839763839
+         Total SCF energy =   -265.451651371050
+      One-electron energy =   -682.442839763841
       Two-electron energy =    255.473969802116
  Nuclear repulsion energy =    161.517218590675
 
-        Time for solution =      1.8s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
@@ -558,7 +560,7 @@ task scf property
                        -------------------------------------
  
  Vector    6  Occ=2.000000D+00  E=-1.441125D+00
-              MO Center= -1.1D+00,  2.6D-02, -3.4D-17, r^2= 1.2D+00
+              MO Center= -1.1D+00,  2.6D-02, -2.1D-17, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     58      0.413566  5 O  s                 30      0.293845  3 C  s          
@@ -566,7 +568,7 @@ task scf property
     57      0.208468  5 O  s                 45      0.150994  4 O  s          
  
  Vector    7  Occ=2.000000D+00  E=-1.338769D+00
-              MO Center= -9.1D-01, -4.1D-01, -2.6D-17, r^2= 1.4D+00
+              MO Center= -9.1D-01, -4.1D-01,  6.6D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     44      0.424994  4 O  s                 58     -0.352816  5 O  s          
@@ -575,7 +577,7 @@ task scf property
     57     -0.176450  5 O  s          
  
  Vector    8  Occ=2.000000D+00  E=-1.070923D+00
-              MO Center=  1.1D+00,  2.8D-01, -4.7D-17, r^2= 1.5D+00
+              MO Center=  1.1D+00,  2.8D-01,  3.4D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.400200  2 C  s                  2      0.337172  1 C  s          
@@ -583,7 +585,7 @@ task scf property
     17      0.160365  2 C  s          
  
  Vector    9  Occ=2.000000D+00  E=-8.974613D-01
-              MO Center=  2.3D-01,  2.6D-01, -9.8D-17, r^2= 3.3D+00
+              MO Center=  2.3D-01,  2.6D-01, -1.0D-16, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30     -0.305983  3 C  s                  2      0.303431  1 C  s          
@@ -592,7 +594,7 @@ task scf property
      1     -0.152955  1 C  s          
  
  Vector   10  Occ=2.000000D+00  E=-7.642057D-01
-              MO Center=  1.6D-01,  3.0D-01,  1.4D-16, r^2= 4.1D+00
+              MO Center=  1.6D-01,  3.0D-01,  5.3D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      0.316925  5 O  px                16     -0.241192  2 C  s          
@@ -602,7 +604,7 @@ task scf property
      4      0.156757  1 C  px                71      0.155748  6 H  s          
  
  Vector   11  Occ=2.000000D+00  E=-7.114488D-01
-              MO Center=  2.7D-01,  9.8D-03, -1.4D-16, r^2= 3.1D+00
+              MO Center=  2.7D-01,  9.8D-03, -3.3D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.248395  2 C  py                81      0.212079  8 H  s          
@@ -612,7 +614,7 @@ task scf property
     44      0.168207  4 O  s                 46     -0.165171  4 O  px         
  
  Vector   12  Occ=2.000000D+00  E=-6.942998D-01
-              MO Center= -5.7D-01, -1.8D-01,  7.4D-17, r^2= 3.0D+00
+              MO Center= -5.7D-01, -1.8D-01, -2.1D-16, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.332130  5 O  py                47     -0.285481  4 O  py         
@@ -622,7 +624,7 @@ task scf property
     33      0.150516  3 C  py         
  
  Vector   13  Occ=2.000000D+00  E=-6.290129D-01
-              MO Center= -9.9D-01,  1.2D-01,  2.6D-16, r^2= 1.6D+00
+              MO Center= -9.9D-01,  1.2D-01, -3.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62      0.438625  5 O  pz                65      0.308876  5 O  pz         
@@ -630,7 +632,7 @@ task scf property
     51      0.167682  4 O  pz                37      0.158757  3 C  pz         
  
  Vector   14  Occ=2.000000D+00  E=-6.234118D-01
-              MO Center=  8.0D-01,  1.3D-02, -1.6D-16, r^2= 3.8D+00
+              MO Center=  8.0D-01,  1.3D-02,  4.5D-16, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.334286  1 C  px                76      0.262842  7 H  s          
@@ -639,7 +641,7 @@ task scf property
     18     -0.161739  2 C  px         
  
  Vector   15  Occ=2.000000D+00  E=-5.982438D-01
-              MO Center= -2.3D-02,  2.4D-01, -5.0D-17, r^2= 3.5D+00
+              MO Center= -2.3D-02,  2.4D-01, -3.8D-17, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.305744  5 O  py                18      0.273635  2 C  px         
@@ -649,7 +651,7 @@ task scf property
     33     -0.180575  3 C  py                71     -0.170295  6 H  s          
  
  Vector   16  Occ=2.000000D+00  E=-5.496397D-01
-              MO Center=  1.1D+00,  6.0D-02,  2.5D-17, r^2= 3.3D+00
+              MO Center=  1.1D+00,  6.0D-02,  3.0D-16, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.298431  1 C  py                71     -0.271981  6 H  s          
@@ -658,7 +660,7 @@ task scf property
     33      0.163556  3 C  py                61     -0.150120  5 O  py         
  
  Vector   17  Occ=2.000000D+00  E=-4.889073D-01
-              MO Center= -9.0D-01, -2.5D-01, -6.7D-17, r^2= 2.0D+00
+              MO Center= -9.0D-01, -2.5D-01, -5.3D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62     -0.430815  5 O  pz                48      0.407766  4 O  pz         
@@ -666,7 +668,7 @@ task scf property
     34      0.166236  3 C  pz         
  
  Vector   18  Occ=2.000000D+00  E=-4.582158D-01
-              MO Center= -5.2D-01, -7.3D-01, -9.6D-17, r^2= 1.9D+00
+              MO Center= -5.2D-01, -7.3D-01, -1.6D-16, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     46      0.549426  4 O  px                49      0.417524  4 O  px         
@@ -674,7 +676,7 @@ task scf property
     64     -0.174821  5 O  py                18      0.151160  2 C  px         
  
  Vector   19  Occ=2.000000D+00  E=-4.009704D-01
-              MO Center=  1.1D+00,  1.5D-01, -2.0D-16, r^2= 2.0D+00
+              MO Center=  1.1D+00,  1.5D-01, -4.1D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.384445  2 C  pz                 6      0.352495  1 C  pz         
@@ -682,7 +684,7 @@ task scf property
     48     -0.214439  4 O  pz                51     -0.173233  4 O  pz         
  
  Vector   20  Occ=0.000000D+00  E= 9.067747D-02
-              MO Center=  8.9D-01,  1.5D-02,  2.7D-17, r^2= 3.0D+00
+              MO Center=  8.9D-01,  1.5D-02,  9.9D-17, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.621145  1 C  pz                23     -0.459696  2 C  pz         
@@ -692,7 +694,7 @@ task scf property
     65      0.155474  5 O  pz         
  
  Vector   21  Occ=0.000000D+00  E= 1.933962D-01
-              MO Center= -2.6D+00,  1.3D-01, -3.0D-16, r^2= 2.6D+00
+              MO Center= -2.6D+00,  1.3D-01,  2.0D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     87      1.532433  9 H  s                 17     -0.762684  2 C  s          
@@ -702,7 +704,7 @@ task scf property
     60      0.181785  5 O  px                 3      0.180050  1 C  s          
  
  Vector   22  Occ=0.000000D+00  E= 1.990748D-01
-              MO Center=  2.4D+00,  1.2D+00, -1.1D-16, r^2= 4.4D+00
+              MO Center=  2.4D+00,  1.2D+00,  5.2D-17, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.857859  1 C  s                 77     -1.791874  7 H  s          
@@ -712,7 +714,7 @@ task scf property
      8      0.218519  1 C  py                35      0.169789  3 C  px         
  
  Vector   23  Occ=0.000000D+00  E= 2.314259D-01
-              MO Center=  1.7D+00, -2.0D-01, -9.3D-17, r^2= 6.0D+00
+              MO Center=  1.7D+00, -2.0D-01,  9.0D-16, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.936960  1 C  s                 72     -1.805329  6 H  s          
@@ -721,7 +723,7 @@ task scf property
      8     -0.489914  1 C  py                 5     -0.154259  1 C  py         
  
  Vector   24  Occ=0.000000D+00  E= 2.626515D-01
-              MO Center=  1.3D-01, -2.5D-02, -4.7D-16, r^2= 2.9D+00
+              MO Center=  1.3D-01, -2.5D-02,  7.6D-16, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     37     -0.804941  3 C  pz                23      0.756689  2 C  pz         
@@ -731,7 +733,7 @@ task scf property
     62      0.158924  5 O  pz         
  
  Vector   25  Occ=0.000000D+00  E= 2.688800D-01
-              MO Center=  1.9D+00,  3.8D-01,  5.4D-16, r^2= 6.9D+00
+              MO Center=  1.9D+00,  3.8D-01, -1.8D-15, r^2= 6.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     77     -1.706163  7 H  s                 72      1.689090  6 H  s          
@@ -741,7 +743,7 @@ task scf property
     87     -0.319009  9 H  s                  3     -0.288918  1 C  s          
  
  Vector   26  Occ=0.000000D+00  E= 3.855495D-01
-              MO Center= -4.6D-01, -2.3D-01,  1.1D-16, r^2= 3.7D+00
+              MO Center= -4.6D-01, -2.3D-01, -1.7D-16, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      4.026240  3 C  s                 45     -1.439431  4 O  s          
@@ -751,7 +753,7 @@ task scf property
     50     -0.560923  4 O  py                82     -0.528079  8 H  s          
  
  Vector   27  Occ=0.000000D+00  E= 4.475195D-01
-              MO Center=  5.8D-01,  2.5D-01, -9.4D-17, r^2= 3.9D+00
+              MO Center=  5.8D-01,  2.5D-01,  3.4D-16, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      3.533345  2 C  px                 3     -2.731556  1 C  s          
@@ -761,7 +763,7 @@ task scf property
      7      0.878572  1 C  px                30      0.524028  3 C  s          
  
  Vector   28  Occ=0.000000D+00  E= 4.523376D-01
-              MO Center=  1.5D+00, -1.4D-01,  9.3D-17, r^2= 4.3D+00
+              MO Center=  1.5D+00, -1.4D-01, -3.7D-16, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      6.048068  2 C  s                  3     -4.672145  1 C  s          
@@ -771,7 +773,7 @@ task scf property
     59     -0.983223  5 O  s                 36      0.975052  3 C  py         
  
  Vector   29  Occ=0.000000D+00  E= 4.789847D-01
-              MO Center=  2.6D-01,  3.3D-01, -1.0D-16, r^2= 3.8D+00
+              MO Center=  2.6D-01,  3.3D-01,  2.1D-18, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.858248  2 C  s                  3     -2.090889  1 C  s          
@@ -781,7 +783,7 @@ task scf property
     35      0.814942  3 C  px                63      0.614144  5 O  px         
  
  Vector   30  Occ=0.000000D+00  E= 5.702926D-01
-              MO Center=  1.4D+00,  5.8D-01,  2.3D-15, r^2= 2.8D+00
+              MO Center=  1.4D+00,  5.8D-01, -1.9D-15, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.332617  2 C  s                 31     -1.303425  3 C  s          
@@ -831,7 +833,7 @@ task scf property
      2   1 1 0      0.077897      0.000000      0.000002
      2   1 0 1      0.000000      0.000000      0.000000
      2   0 2 0    -24.880694      0.000000     90.697964
-     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2    -22.450650      0.000000      0.000000
  
 
@@ -842,19 +844,20 @@ task scf property
           *** ORBITAL LOCALIZATION ***
           ****************************
 
-           IAO-IBO localization
-           --------------------
+                IAO-IBO localization
+                --------------------
+               (occ and virt orbitals)
 
- IBO loc: largest element in C(iao, trans) S C(iao) -1:      0.000000000000
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
  Significant deviations from zero may indicate
  elevated numerical noise in the IAO generation
 
 
- IBO loc: largest element of C(MO, trans) C(MO) -1:      0.000000000000
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for CMOs in the IAO basis
 
            iter   Max. delocal   Mean delocal    Converge
-           ----   ------------   ------------   ---------
+           ----   ------------   ------------    --------
               1   6.4744549430   3.2718681346    0.00D+00
               2   2.9502374379   1.7407413313    7.84D-01
               3   2.1535052593   1.5156908043    6.80D-01
@@ -863,10 +866,10 @@ task scf property
               6   2.1555070209   1.5083589529    8.63D-05
               7   2.1555070209   1.5083589538    6.36D-06
               8   2.1555070209   1.5083589538    9.22D-08
-              9   2.1555070209   1.5083589538    0.00D+00
+              9   2.1555070209   1.5083589538    3.73D-09
 
- IBO loc: largest element of C(MO, trans) C(MO) -1:      0.000000000000
- should be zero, for LMOs in the IAO basis
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
 
  IAO-IBO localized orbitals
 
@@ -890,9 +893,59 @@ task scf property
    18      -0.507592 2.000      4( 0.93)     3( 0.04)     5( 0.01)     2( 0.01)
    19      -0.424380 2.000      2( 0.53)     1( 0.43)     3( 0.04)
  
+
+ IBO localization (occ): IBOs will be stored
+ in file locorb.movecs, number 
+          1  to         19
+
+
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
+ Significant deviations from zero may indicate
+ elevated numerical noise in the IAO generation
+
+ non-zero singular values:         10
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for CMOs in the IAO basis
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   5.7963239473   4.2732750386    0.00D+00
+              2   2.4941110119   2.1820228090    7.23D-01
+              3   2.1364906389   1.9920797446    4.32D-01
+              4   2.1348072188   1.9904017968    1.39D-01
+              5   2.1348013497   1.9903805756    9.02D-03
+              6   2.1348017491   1.9903804736    7.84D-04
+              7   2.1348017624   1.9903804751    5.13D-05
+              8   2.1348017624   1.9903804751    3.41D-06
+              9   2.1348017624   1.9903804751    2.26D-07
+             10   2.1348017624   1.9903804751    1.34D-08
+             11   2.1348017624   1.9903804751    5.27D-09
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
+
+ IAO-IBO localized orbitals
+
+    1       0.209314 0.000      1( 0.55)     2( 0.44)
+    2       0.251712 0.000      3( 0.64)     4( 0.25)     5( 0.07)     2( 0.03)
+    3       0.441767 0.000      9( 0.69)     5( 0.30)
+    4       0.571110 0.000      7( 0.57)     1( 0.42)
+    5       0.576430 0.000      6( 0.58)     1( 0.41)
+    6       0.588168 0.000      8( 0.57)     2( 0.42)
+    7       0.612417 0.000      3( 0.61)     5( 0.34)     4( 0.04)
+    8       0.678788 0.000      2( 0.50)     3( 0.47)     4( 0.02)
+    9       0.845663 0.000      3( 0.59)     4( 0.40)
+   10       0.862369 0.000      1( 0.50)     2( 0.50)
+ 
+
+ IBO localization (vir): IBOs will be stored
+ in file locorb.movecs, number 
+         20  to         29
+
  Exiting Localization driver routine
 
- Task  times  cpu:        2.0s     wall:        2.1s
+ Task  times  cpu:        1.0s     wall:        1.2s
  
  
                                 NWChem Input Module
@@ -914,7 +967,7 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        22	        14
 	current total bytes		         0	         0
-	maximum total bytes		    139392	  22511336
+	maximum total bytes		    139376	  22511288
 	maximum total K-bytes		       140	     22512
 	maximum total M-bytes		         1	        23
  
@@ -954,10 +1007,10 @@ MA usage statistics:
                                       -------
   E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
        A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
-        H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
     K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
      M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
-    S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
       V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
         J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
         A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
@@ -972,4 +1025,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        2.0s     wall:        2.1s
+ Total times  cpu:        1.0s     wall:        1.2s

QA/tests/o2_ccca/o2_ccca.nw

@@ -2,7 +2,7 @@ start o2_ccca
 
 title "O2, ccCA test"
 
-memory stack 1000 heap 100 global 4000 mb
+memory total 5000 mb global 4000 mb
 
 geometry units au
 O       0.0000000000   0.0000000000  -2.0000

QA/tests/pspw_stress/pspw_stress.nw

@@ -42,7 +42,7 @@ set nwpw:minimizer 2
 task pspw energy
 
 nwpw
-  tolerances 1.0d-9 1.0d-9
+  tolerances 1d-12 1d-12
 end
 driver
    clear

QA/tests/pyqa3/pyqa3.nw

@@ -13,10 +13,10 @@ end
 
 python
 print ("value check:")
-print ("INT     = "), INT
-print ("DBL     = "), DBL
-print ("CHAR    = "), CHAR
-print ("LOGICAL = "), LOGICAL
+print ("INT     = ", INT)
+print ("DBL     = ", DBL)
+print ("CHAR    = ", CHAR)
+print ("LOGICAL = ", LOGICAL)
 
 rtdb_put("test_int2", 22)
 print (' Done 1')

QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw

@@ -0,0 +1,252 @@
+##
+## Real-time TDDFT QA
+## rt_tddft_cytosine_cam_cdfit
+## 
+## This will test range-separated XC and charge density fitting by
+## propagating from a converged ground state in the absence of an
+## external field.  Since we are at a variational minimum, the dipole
+## moment and energy should be time-independent and consistent with
+## the DFT SCF values.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -px -c myrun.out cytosine.out
+## nw_rtparse -xdipole -py -c myrun.out cytosine.out
+## nw_rtparse -xdipole -pz -c myrun.out cytosine.out
+## nw_rtparse -xenergy -c myrun.out cytosine.out
+##
+
+title "Cytosine CD fitting + CAM-B3LYP"
+
+memory 1800 mb
+
+start cytosine
+echo
+
+geometry "system" units angstroms noautosym nocenter noautoz
+  C     -0.21392   1.48233  -2.56453
+  C      1.70616   2.50220  -1.71935
+  C      2.22400   1.26962  -1.26854
+  C      1.47919   0.17758  -1.49356
+  H     -0.16957  -0.54127  -2.42952
+  H      2.00878   4.39665  -1.75063
+  H      3.23491   3.58949  -1.32727
+  H      3.09143   1.21549  -0.77806
+  H      1.72181  -0.74069  -1.17471
+  N      0.28958   0.27064  -2.13203
+  N      0.52437   2.60665  -2.33531
+  N      2.40270   3.63507  -1.53819
+  O     -1.30179   1.51461  -3.16181
+end
+
+set geometry "system"
+
+
+##
+## H, C, N, O: cc-pvdz
+##
+basis spherical
+H    S
+     13.0100000              0.0196850        
+      1.9620000              0.1379770        
+      0.4446000              0.4781480        
+H    S
+      0.1220000              1.0000000        
+H    P
+      0.7270000              1.0000000        
+C    S
+   6665.0000000              0.0006920             -0.0001460        
+   1000.0000000              0.0053290             -0.0011540        
+    228.0000000              0.0270770             -0.0057250        
+     64.7100000              0.1017180             -0.0233120        
+     21.0600000              0.2747400             -0.0639550        
+      7.4950000              0.4485640             -0.1499810        
+      2.7970000              0.2850740             -0.1272620        
+      0.5215000              0.0152040              0.5445290        
+C    S
+      0.1596000              1.0000000        
+C    P
+      9.4390000              0.0381090        
+      2.0020000              0.2094800        
+      0.5456000              0.5085570        
+C    P
+      0.1517000              1.0000000        
+C    D
+      0.5500000              1.0000000        
+N    S
+   9046.0000000              0.0007000             -0.0001530        
+   1357.0000000              0.0053890             -0.0012080        
+    309.3000000              0.0274060             -0.0059920        
+     87.7300000              0.1032070             -0.0245440        
+     28.5600000              0.2787230             -0.0674590        
+     10.2100000              0.4485400             -0.1580780        
+      3.8380000              0.2782380             -0.1218310        
+      0.7466000              0.0154400              0.5490030        
+N    S
+      0.2248000              1.0000000        
+N    P
+     13.5500000              0.0399190        
+      2.9170000              0.2171690        
+      0.7973000              0.5103190        
+N    P
+      0.2185000              1.0000000        
+N    D
+      0.8170000              1.0000000        
+O    S
+  11720.0000000              0.0007100             -0.0001600        
+   1759.0000000              0.0054700             -0.0012630        
+    400.8000000              0.0278370             -0.0062670        
+    113.7000000              0.1048000             -0.0257160        
+     37.0300000              0.2830620             -0.0709240        
+     13.2700000              0.4487190             -0.1654110        
+      5.0250000              0.2709520             -0.1169550        
+      1.0130000              0.0154580              0.5573680        
+O    S
+      0.3023000              1.0000000        
+O    P
+     17.7000000              0.0430180        
+      3.8540000              0.2289130        
+      1.0460000              0.5087280        
+O    P
+      0.2753000              1.0000000        
+O    D
+      1.1850000              1.0000000        
+end
+
+
+# ##
+# ## H, C, N, O: ahlrichs coulomb fitting
+# ##
+basis "cd basis"
+H    S
+      9.30813000E+00         0.03446618       
+      2.30671800E+00         0.12253380       
+H    S
+      7.52012000E-01         1.0000000        
+H    S
+      2.73978000E-01         1.0000000        
+H    P
+      2.03270400E+00         1.0000000        
+H    P
+      7.90252000E-01         1.0000000        
+H    D
+      2.01954800E+00         1.0000000        
+C    S
+      5.91553927E+02         0.31582020       
+      1.72117940E+02         0.87503863       
+      5.47992590E+01         2.30760524       
+C    S
+      1.89590940E+01         1.0000000        
+C    S
+      7.05993000E+00         1.0000000        
+C    S
+      2.79484900E+00         1.0000000        
+C    S
+      1.15863400E+00         1.0000000        
+C    S
+      4.94324000E-01         1.0000000        
+C    S
+      2.12969000E-01         1.0000000        
+C    P
+      3.27847358E-01         1.0000000        
+C    P
+      7.86833659E-01         1.0000000        
+C    P
+      1.97101832E+00         1.0000000        
+C    D
+      4.01330100E+00         1.0000000        
+C    D
+      1.24750500E+00         1.0000000        
+C    D
+      4.08148000E-01         1.0000000        
+C    F
+      9.00000000E-01         1.0000000        
+N    S
+      7.91076935E+02         0.41567506       
+      2.29450184E+02         1.14750694       
+      7.28869600E+01         3.01935767       
+N    S
+      2.51815960E+01         1.0000000        
+N    S
+      9.37169700E+00         1.0000000        
+N    S
+      3.71065500E+00         1.0000000        
+N    S
+      1.53946300E+00         1.0000000        
+N    S
+      6.57553000E-01         1.0000000        
+N    S
+      2.83654000E-01         1.0000000        
+N    P
+      4.70739194E-01         1.0000000        
+N    P
+      1.12977407E+00         1.0000000        
+N    P
+      2.83008403E+00         1.0000000        
+N    D
+      5.83298650E+00         1.0000000        
+N    D
+      1.73268650E+00         1.0000000        
+N    D
+      5.45242500E-01         1.0000000        
+N    F
+      1.82648000E+00         1.0000000        
+O    S
+      9.57843253E+02         0.56249624       
+      2.81967425E+02         1.49108985       
+      9.01998320E+01         3.86547733       
+O    S
+      3.11382990E+01         1.0000000        
+O    S
+      1.14937320E+01         1.0000000        
+O    S
+      4.48404900E+00         1.0000000        
+O    S
+      1.82350400E+00         1.0000000        
+O    S
+      7.60903000E-01         1.0000000        
+O    S
+      3.20292000E-01         1.0000000        
+O    P
+      6.14708863E-01         1.0000000        
+O    P
+      1.47530127E+00         1.0000000        
+O    P
+      3.69562968E+00         1.0000000        
+O    D
+      7.65267200E+00         1.0000000        
+O    D
+      2.21786800E+00         1.0000000        
+O    D
+      6.82337000E-01         1.0000000        
+O    F
+      2.19178082E+00         1.0000000        
+end
+
+
+##
+## CAM-B3LYP with tight convergence
+##
+## (no need for "direct" since coulomb part done with charge density fitting)
+##
+dft
+  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
+  cam 0.33 cam_alpha 0.19 cam_beta 0.46
+  convergence density 1d-9
+  tolerances tight acccoul 10
+end
+task dft energy
+
+
+##
+## No excitation, just propagate a few steps with full checking and profiling
+##
+rt_tddft
+  tmax 1.0
+  dt 0.2
+
+  nchecks *
+  checklvl 3
+  nrestarts 0
+  prof
+end
+task dft rt_tddft

QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw

@@ -0,0 +1,115 @@
+##
+## Real-time TDDFT QA
+## rt_tddft_tcne_spinkick
+## 
+## This tests open shell propagation and spin-dependent excitation
+## rules.  Here we excite the alpha spin with a positive kick, and the
+## beta spin with a negative kick.
+##
+## Suggested checks:
+## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out
+## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out
+## nw_rtparse -xenergy -c myrun.out tcne.out
+## nw_rtparse -xS2 -c myrun.out tcne.out
+##
+
+title "Tetracyanoethylene anion"
+
+echo
+
+start tcne
+echo
+
+
+##
+## optimized with cc-pvdz/B3LYP
+##
+geometry "system" units angstroms noautosym nocenter noautoz
+ C    -1.77576486     0.66496556     0.00004199
+ N    -2.94676621     0.71379797     0.00004388
+ C    -0.36046718     0.62491168     0.00003506
+ C     0.36049301    -0.62492429    -0.00004895
+ C     1.77579907    -0.66504145    -0.00006082
+ N     2.94680364    -0.71382258    -0.00006592
+ C    -0.31262746    -1.87038951    -0.00011201
+ N    -0.85519492    -2.90926164    -0.00016331
+ C     0.31276207     1.87031662     0.00010870
+ N     0.85498782     2.90938919     0.00016857
+end
+
+set geometry "system"
+
+
+##
+## C, N: 6-31G
+##
+basis
+C    S
+   3047.5249000              0.0018347        
+    457.3695100              0.0140373        
+    103.9486900              0.0688426        
+     29.2101550              0.2321844        
+      9.2866630              0.4679413        
+      3.1639270              0.3623120        
+C    SP
+      7.8682724             -0.1193324              0.0689991        
+      1.8812885             -0.1608542              0.3164240        
+      0.5442493              1.1434564              0.7443083        
+C    SP
+      0.1687144              1.0000000              1.0000000        
+N    S
+   4173.5110000              0.0018348        
+    627.4579000              0.0139950        
+    142.9021000              0.0685870        
+     40.2343300              0.2322410        
+     12.8202100              0.4690700        
+      4.3904370              0.3604550        
+N    SP
+     11.6263580             -0.1149610              0.0675800        
+      2.7162800             -0.1691180              0.3239070        
+      0.7722180              1.1458520              0.7408950        
+N    SP
+      0.2120313              1.0000000              1.0000000        
+end
+
+charge -1
+
+dft
+  mult 2
+  odft
+  xc b3lyp
+end
+task dft energy
+
+
+##
+## Excite alpha and beta spins with different kick excitations.  Also
+## do full checking.
+##
+rt_tddft
+  tmax 5.0
+  dt 0.2
+
+  nrestarts 0
+  nchecks *
+  checklvl 3
+
+  field "ka"
+    type delta
+    polarization z
+    max 0.001
+    spin alpha
+  end
+
+  field "kb"
+    type delta
+    polarization z
+    max -0.001
+    spin beta
+  end
+
+  excite "system" with "ka"
+  excite "system" with "kb"
+end
+task dft rt_tddft
+

QA/tests/scf_dftguess/scf_dftguess.nw

@@ -0,0 +1,56 @@
+#
+# $Id$
+#
+
+title "3 Water molecules scf with DFT hfexch"
+
+start h2o
+
+geometry autosym
+       O          -0.167787    1.645761    0.108747
+       H           0.613411    1.102620    0.113724
+       H          -0.093821    2.209720   -0.643619
+       O           1.517569   -0.667424   -0.080674
+       H           1.989645   -1.098799    0.612047
+       H           0.668397   -1.091798   -0.139744
+       O          -1.350388   -0.964879   -0.092208
+       H          -1.908991   -1.211298    0.626207
+       H          -1.263787   -0.018107   -0.055536 
+end
+
+
+basis
+  H library aug-cc-pvdz
+  O library aug-cc-pvtz
+end
+set dftguess t
+scf
+#uhf
+#triplet
+end
+task scf
+eof
+driver
+  clear
+end
+set movecs:tanalyze 0d0
+task dft
+eof
+dft
+xc hfexch
+end
+scf
+print 'final vector analysis' "final vector analysis"
+end
+#task dft
+#eof
+set forces:fakezero t
+task scf optimize
+eof
+task dft gradient
+eof
+
+scf; print low; end
+task scf optimize
+
+

QA/tests/tddftgrad_h2o_cis_lda/tddftgrad_h2o_cis_lda.nw

@@ -0,0 +1,30 @@
+echo
+title h2o
+start h2o
+geometry units bohr 
+symmetry c1
+    H -1.57866004 0.0  0.40931277
+    O  0.00000000 0.0 -0.81862553
+    H  1.57866004 0.0  0.40931277
+end  
+basis "ao basis"   
+  * library 6-31G   
+end
+dft 
+  xc slater 1.0 pw91lda 1.0 
+#  xc slater 1.0 pw91lda 1.0 hfexch 1d-8
+end 
+tddft
+ cis
+ nroots 10
+ algorithm 1
+ notriplet
+ civecs
+ grad
+   root 1
+ end
+end
+#set tddft:tdaloc .false.
+task tddft gradient
+task tddft gradient numerical
+

README.md

@@ -1,5 +1,5 @@
 <!---[![Build Status](https://img.shields.io/endpoint.svg?url=https%3A%2F%2Factions-badge.atrox.dev%2Fnwchemgit%2Fnwchem%2Fbadge%3Fref%3Dmaster&style=flat)](https://actions-badge.atrox.dev/nwchemgit/nwchem/goto?ref=master)--->
-[![NWChem_CI](https://img.shields.io/github/workflow/status/nwchemgit/nwchem/NWChem_CI)](https://github.com/nwchemgit/nwchem/actions)   
+[![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions)   
 <!---[![Build Travis-CI Status](https://img.shields.io/travis/nwchemgit/nwchem.svg)](https://travis-ci.org/nwchemgit/nwchem/builds)--->
 [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md)  
 [![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total.svg)](https://github.com/nwchemgit/nwchem/releases)   

contrib/git.nwchem/github_actions_selfhosted.txt

@@ -141,8 +141,11 @@ jobs:
           export TRAVIS_BUILD_DIR=`pwd`
           unset USE_SIMINT
           mytee=tee
-          if  [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi
-          source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi 3 | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`)
+          if  [[ `uname -s` == "Darwin" ]]; then mytee=gtee; dist=Darwin; fi
+          if  test -f "/usr/lib/os-release"; then dist=$(grep ID= /etc/os-release |grep -v VERSION|head -1 |cut -c4-| sed 's/\"//g') ; fi
+          if [[ $dist == "fedora" ]]; then nprocs=2; else nprocs=3 ;fi
+          echo nprocs is $nprocs
+          source travis/nwchem.bashrc; cd QA && ./doqmtests.mpi $nprocs | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../../doqmtests.mpi.log.` date +%b%d%Y_%H:%M`)
         shell: bash
       - name: Check if QA testing has failed
         if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'

release.notes.7.2.0

@@ -0,0 +1,51 @@
+NWChem Version 7.2.0 Release Notes
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+Documentation available from the NWChem website at
+https://nwchemgit.github.io
+
+NWChem 7.2.0 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+NEW FUNCTIONALITY 
+
+Modules:  
+ Molecular GW with Gaussian basis 
+
+Interfaces:  
+ * Plumed
+ * Libxc  
+ * tblite   
+
+Compilation:
+Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native)
+
+Solvation module:
+* COSMO updates   
+
+Gaussian DFT module:
+* New functionality: exact two-component relativistic Hamiltonian (X2C)
+* New functionality: Auxiliary Density Functional Theory (ADFT) XC method  
+* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
+* New DFT XC functionals
+ - r2SCAN0
+ - r2scan-D3 and rscan-D3
+ - n12-sx
+ - mn15 and mn15-l
+ - mn12-sx and mm12-l
+ - revm11
+ - wb97, wb97-d3 and wb97x
+ - r2SCAN, r2SCAN-L
+
+Basis set 
+* added autoaux fitting basis sets to libraries.bse
+* new "bse" input option
+
+
+   
+BUG FIXES/ENHANCEMENTS
+
+TBD

src/GNUmakefile

@@ -256,6 +256,7 @@ install: link
 	@mkdir -p $(INSTALL_PREFIX)/bin  $(INSTALL_PREFIX)/share
 	@cp $(BINDIR)/$(NWBINNAME) $(INSTALL_PREFIX)/bin/.
 	@cp -r basis/libraries $(INSTALL_PREFIX)/share/.
+	@cp -r basis/libraries.bse $(INSTALL_PREFIX)/share/.
 	@cp -r nwpw/libraryps $(INSTALL_PREFIX)/share/.
 	@cp -r data $(INSTALL_PREFIX)/share/.
 	@ls -l $(INSTALL_PREFIX)

src/NWints/rel/zora_input.F

@@ -29,15 +29,16 @@ c     Preliminaries
       do_zora = .false.
 c
 c     Read input data beyond zora; store in rtdb.
-  10  if (inp_a(test)) then
+      if (inp_a(test)) then
        if (inp_compare(.false.,'on',test)) then
-        do_zora = .true.
+          do_zora = .true.
        else if (inp_compare(.false.,'off',test)) then
         do_zora = .false.
        else
         call errquit('zora_input: unknown directive',0, UNKNOWN_ERR)
        endif
-       goto 10
+      else
+         call errquit('specify ZORA ON or OFF',0, UNKNOWN_ERR)
       endif
 c
 c     Put zora parameters in rtdb

src/NWints/simint/libsimint_source/build_simint.sh

@@ -26,6 +26,11 @@ if  [ -z "$(command -v patch)" ]; then
     exit 1
 fi
 UNAME_S=$(uname -s)
+if [ ! -z "${CONDA_TOOLCHAIN_HOST}" ]; then
+    arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1)
+else
+    arch=$(uname -m)
+fi
 if [[ ${UNAME_S} == Linux ]]; then
     CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
     CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
@@ -145,18 +150,6 @@ mkdir -p build; cd build
 if [[ -z "${SIMINT_BUILD_TYPE}" ]]; then
     SIMINT_BUILD_TYPE=Release
 fi
-$CMAKE  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}"  ../
-make -j2
-cd ..
-#./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1
-#create.py -g build/generator/ostei -l 4 -p 4 -d 0 -ve 4 -he 4 -vg 5 -hg 5
-#https://www.cc.gatech.edu/~echow/pubs/huang-chow-sc18.pdf
-#workaround for PYTHONHOME crazyness
-if [[ ! -z "${PYTHONHOME}" ]]; then
-    export PYTHONHOMESET=${PYTHONHOME}
-    unset PYTHONHOME
-    echo 'PYTHONOME unset'
-fi
 if [[ -z "${CXX}" ]]; then
     #look for c++
     if  [ -z "$(command -v c++)" ]; then
@@ -168,6 +161,21 @@ if [[ -z "${CXX}" ]]; then
 	CXX=c++
     fi
 fi    
+if [[ -z "${CXX_FOR_BUILD}" ]]; then
+    CXX_FOR_BUILD=${CXX}
+fi
+echo CXX_FOR_BUILD $CXX_FOR_BUILD && $CMAKE CXX=$CXX_FOR_BUILD -DCMAKE_CXX_COMPILER=$CXX_FOR_BUILD  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}"  ../
+make -j2
+cd ..
+#./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1
+#create.py -g build/generator/ostei -l 4 -p 4 -d 0 -ve 4 -he 4 -vg 5 -hg 5
+#https://www.cc.gatech.edu/~echow/pubs/huang-chow-sc18.pdf
+#workaround for PYTHONHOME crazyness
+if [[ ! -z "${PYTHONHOME}" ]]; then
+    export PYTHONHOMESET=${PYTHONHOME}
+    unset PYTHONHOME
+    echo 'PYTHONOME unset'
+fi
 if [[ -z "${GENERATOR_PROCESSES}" ]]; then
     GENERATOR_PROCESSES=3
     #parallel processing broken for g++-10 and later (at least on macos)
@@ -197,13 +205,16 @@ if [[ -z "${FC}" ]]; then
     fi
 fi    
 FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+echo FC_EXTRA $FC_EXTRA
 if [[ ${FC_EXTRA} == gfortran  || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflang || (${FC} == ftn && ${PE_ENV} == GNU) || (${FC} == ftn && ${PE_ENV} == AOCC) ]] ; then
     Fortran_FLAGS="-fdefault-integer-8 -cpp"
+    if [[ ${FC_EXTRA} == gfortran  || (${FC} == ftn && ${PE_ENV} == GNU)]]; then
     GNUMAJOR=$(${FC} -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
     echo GNUMAJOR is $GNUMAJOR
     if [ $GNUMAJOR -ge 8 ]; then
     Fortran_FLAGS+=" -std=legacy "
     fi
+fi
 elif  [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then
     Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess"
 elif  [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then
@@ -222,11 +233,26 @@ elif  [ ${FC} == frt ] || [ ${FC} == frtpx ] ; then
     CC=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-gcc
     CXX=/opt/FJSVxos/devkit/aarch64/bin/aarch64-linux-gnu-g++
 fi
+if  [ ${CC} == icx ] ; then
+    C_FLAGS=" -w "
+    C_FLAGS_RELEASE="-O2"
+else
+    C_FLAGS_RELEASE="-O3"
+fi
+GOTCLANG=$( "$CC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+if [[ ${GOTCLANG} == "1" ]] ; then
+    echo "GOTCLANG"
+    C_FLAGS+=" -Wno-error=implicit-function-declaration "
+fi
+echo
+if [[ ! -z ${FFLAGS_FORGA} ]]; then Fortran_FLAGS+=" ${FFLAGS_FORGA}" ; fi
 echo Fortran_FLAGS equal "$Fortran_FLAGS"
+echo C_FLAGS equal "$C_FLAGS"
 FC="${FC}" CC="${CC}" CXX="${CXX}" $CMAKE \
  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" -DSIMINT_VECTOR=${VEC}  \
  -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON -DSIMINT_MAXAM=${SIMINT_MAXAM} -DSIMINT_MAXDER=${DERIV} \
  -DENABLE_TESTS=OFF     -DSIMINT_STANDALONE=OFF   \
+ -DCMAKE_C_FLAGS="$C_FLAGS"   -DCMAKE_C_FLAGS_RELEASE="$C_FLAGS_RELEASE"  \
  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_INSTALL_PREFIX=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install ../
 time -p make  -j4
 make simint
@@ -238,6 +264,11 @@ cd ../..
 echo ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 cd simint_install/lib
+if [[ "$arch" == "x86_64" ]]; then
+    if [[ $(uname -s) == "Linux" ]]; then
+	strip --strip-debug libsimint.a
+    fi
+fi
 ln -sf libsimint.a libnwc_simint.a
 export SIMINT_HOME=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install
 echo 'SIMINT library built with maximum angular momentum='${SIMINT_MAXAM}

src/basis/bas_input.F

@@ -1135,11 +1135,13 @@ c     Now read the basis for this magical atom type in using
 c     the given tag
 c
  10   if (.not. inp_a(field)) field=' '
+#ifdef IGNORE_HEH
 c
 c     ignore spherical vs cartesian from bse for He/H
 c     since they do assign spherical when the other elements are cartesian
 c
       if (.not.inp_compare(.false., 'h', string(1:1))) then
+#endif
       if(read_sphere) then
          if (inp_compare(.false., 'spherical', field)) then
             if (.not. bas_set_spherical(basis, .true.))
@@ -1147,7 +1149,9 @@ c
      &           (' bas_set_spherical failed ',911, BASIS_ERR)
          endif
       endif
+#ifdef IGNORE_HEH
       endif
+#endif
       if (.not. inp_read()) call errquit
      $     ('bas_tag_lib: premature EOF', 0, INPUT_ERR)
 c     

src/cckohn/GNUmakefile

@@ -7,7 +7,7 @@ OBJ = cckohn.o cckohn_input.o cknew.o obftrans.o hbftrans.o \
 	bforthog.o fforth1.o fforth2.o denom.o top.o
 OBJ_OPTIMIZE = 
 
-USES_BLAS = 
+USES_BLAS = cknew.F
 
 SUBDIRS = bessel
 

src/cckohn/bessel/GNUmakefile

@@ -9,7 +9,7 @@ OBJ_OPTIMIZE =
 
 LIBRARY = libcckohn.a
 
-USES_BLAS = 
+USES_BLAS = ubesplg.F
 
 include ../../config/makefile.h
 include ../../config/makelib.h

src/ccsd/GNUmakefile

@@ -88,6 +88,11 @@ endif
      ccsd_mktau_ga.F \
      ccden_2pdmb.F \
      aoccsd2.F \
+     ccsd_fsig1.F \
+     ccsd_fsig2.F \
+     ccsd_trpdrv_bgp2.F \
+     ccsd_trpdrv_offload.F \
+     ccsd_trpdrv_openacc.F \
      moints_trp.F
 
 ifeq ($(TARGET),BGP)

src/chelp/grid/GNUmakefile

@@ -6,6 +6,8 @@
                  chelp_atom_rad.o\
                  chelp_grid_data.o
 
+USES_BLAS = chelp_grid.F chelp_grid_data.F
+
 LIBRARY=libchelp.a
 
 HEADERS=

src/config/check_env.sh

@@ -1,8 +1,10 @@
 #!/usr/bin/env bash
-if [[ -z $1 ]]; then
+if [[ ! -z $GFORTRAN_MARCH ]] ; then
+    exit=0
+elif [[ -z $1 ]]; then
     #undefined
     exit=1
-elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] ; then
+elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] || [[ ! -z $GFORTRAN_MARCH ]] ; then
     exit=0
 else
     exit=1

src/config/fix_xcode15.sh

@@ -0,0 +1,14 @@
+#!/usr/bin/env bash
+if [[ $(uname -s) == "Darwin" ]]; then
+    xcode_v=$(/usr/bin/xcodebuild -version |head -n1 |cut -d ' ' -f 2|cut -d '.' -f 1)
+#    echo $xcode_v
+    if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
+	echo got xcode15
+	export GOT_XCODE15=1
+	export OMPI_FCFLAGS=" -Wl,-ld_classic "
+        export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument "
+#	export MPICH_FC="mpif90 -Wl,-ld_classic "
+#	export MPICH_CC="mpicc -Wl,-ld_classic "
+#	env|egrep MPICH_
+    fi
+fi

src/config/makefile.h

@@ -19,7 +19,7 @@
 # For development tree 
 #RELEASE := 
 # For current release tree
-RELEASE := 7.0.0
+RELEASE := 7.2.2
 
 #
 ifndef NWCHEM_TOP
@@ -243,10 +243,10 @@ endif
 # specified below.  Use of MPI requires substituting the tcgmsg-mpi
 # wrapper for the normal tcgmsg library.
 # the 2 following environmental variables are need for linking
-# LIBMPI - represents the name of mpi library (with -l)
-# MPI_LIB - represents the path to the mpi library
-#LIBMPI =  -lmpich
-#MPI_LIB= /usr/local/lib
+# NWLIBMPI - represents the name of mpi library (with -l)
+# NWMPI_LIB - represents the path to the mpi library
+#NWLIBMPI =  -lmpich
+#NWMPI_LIB= /usr/local/lib
 
 #JN: under the new structure, tools should be listed first as
 # their header files are needed for dependency analysis of
@@ -292,9 +292,6 @@ ifdef BUILD_SCALAPACK
         $(error )
     endif
 
-    ifndef SCALAPACK_SIZE
-        SCALAPACK_SIZE=8
-    endif
     SCALAPACK=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_scalapack
 endif
 
@@ -317,15 +314,6 @@ ifdef BUILD_ELPA
 endif
 
 
-ifdef BUILD_MPICH
-    NW_CORE_SUBDIRS += libext
-    PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
-    MPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-    MPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-    LIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-    LIBMPI	+= $(shell /usr/local/bin/pkg-config --libs-only-L hwloc 2> /dev/null)
-endif
-
 
 ifndef EXTERNAL_GA_PATH
     NW_CORE_SUBDIRS += tools
@@ -431,7 +419,7 @@ BUILDING_PYTHON = $(filter $(NWSUBDIRS),python)
 # Establish some required defaults which may need overriding
 # for some machines
 
-SHELL = /bin/sh
+SHELL = /usr/bin/env bash
 ARFLAGS = r
 FDEBUG = -g
 CDEBUG = -g
@@ -1105,7 +1093,7 @@ ifeq ($(TARGET),MACX)
     ifeq ($(FC),g77)
         #g77, only decent one form Fink http://fink.sf.net
         #gcc version 3.4 20031015 (experimental)
-        _G77V33= $(shell g77 -v  2>&1|egrep spec|head -n 1|awk ' /3.3/  {print "Y"}')
+        _G77V33= $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
         FDEBUG= -O1 -g
         FOPTIONS   = -fno-second-underscore -fno-globals -Wno-globals
         FOPTIMIZE  = -O3 -fno-inline-functions -funroll-loops
@@ -1142,7 +1130,7 @@ ifeq ($(TARGET),MACX)
         GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifdef GNUMAJOR
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
             GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
             GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
             GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1260,8 +1248,8 @@ ifeq ($(TARGET),MACX)
     ifeq ($(FC),xlf) 
         LDOPTIONS = -Wl,-multiply_defined -Wl,warning
     else
-#       _GCC4= $(shell gcc -v  2>&1|egrep spec|head -n 1|awk ' / 3./  {print "N";exit}; / 2./ {print "N";exit};{print "Y"}')
-        _GCC4= $(shell $(CC) -dM -E - < /dev/null | egrep __VERS | cut -c22|awk ' /3/  {print "N";exit}; /2/ {print "N";exit};{print "Y"}')
+#       _GCC4= $(shell gcc -v  2>&1|grep spec|head -n 1|awk ' / 3./  {print "N";exit}; / 2./ {print "N";exit};{print "Y"}')
+        _GCC4= $(shell $(CC) -dM -E - < /dev/null | grep __VERS | cut -c22|awk ' /3/  {print "N";exit}; /2/ {print "N";exit};{print "Y"}')
         ifeq ($(_GCC4),Y) 
 #           EXTRA_LIBS += 
         else
@@ -1353,7 +1341,7 @@ ifeq ($(TARGET),MACX64)
         GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifneq ($(strip $(GNUMAJOR)),)
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
             GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
             GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
             GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1427,11 +1415,11 @@ ifeq ($(TARGET),MACX64)
 
 
     ifeq ($(FC),ifort)
-        _IFCV11= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
-        _IFCV12= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
-        _IFCV14= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
-        _IFCV15ORNEWER=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
-        _IFCV17=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+        _IFCV11= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+        _IFCV12= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+        _IFCV14= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+        _IFCV15ORNEWER=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+        _IFCV17=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
         DEFINES  += -DIFCV8 -DIFCLINUX
 
         ifdef USE_I4FLAGS
@@ -1440,6 +1428,9 @@ ifeq ($(TARGET),MACX64)
         endif
 
         FOPTIONS += -fpp -g -no-save-temps
+        ifneq ($(V),1)
+           FOPTIONS += -Qoption,fpp,-w0
+	endif
         FDEBUG    = -O2 -g
         FOPTIMIZE = -O3
 
@@ -1514,7 +1505,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
 # Linux or Cygwin under Windows running on an x86 using g77
 #
     NICE = nice -n 2
-    SHELL := $(NICE) /bin/sh
+    SHELL := $(NICE) /usr/bin/env bash
 
     ifeq ($(BLASOPT),)
         CORE_SUBDIRS_EXTRA += blas
@@ -1594,7 +1585,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
         GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifdef GNUMAJOR
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
+            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __VERS | cut -c24)
             GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
             GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
             GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1643,7 +1634,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
         _CPU = $(shell uname -m  )
 
         ifeq ($(FC),g77)
-            _G77V33= $(shell g77 -v  2>&1|egrep spec|head -n 1|awk ' /3.3/  {print "Y"}')
+            _G77V33= $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
             FOPTIONS   += -fno-second-underscore   
             FOPTIONS   += -fno-f90  -ffixed-line-length-72 -ffixed-form
             FOPTIMIZE  +=  -O2  -malign-double -finline-functions 
@@ -1669,7 +1660,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             _CPU=i786
         else
             ifeq ($(_CPU),i686)
-                _GOTSSE2= $(shell cat /proc/cpuinfo | egrep sse2 | tail -n 1 | awk ' /sse2/  {print "Y"}')
+                _GOTSSE2= $(shell cat /proc/cpuinfo | grep sse2 | tail -n 1 | awk ' /sse2/  {print "Y"}')
                 ifeq ($(_GOTSSE2),Y) 
                     _CPU=i786
                 endif
@@ -1750,7 +1741,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             ifdef  USE_DEBUG
                 FOPTIONS += -g
             endif
-            _IFCV7= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk '/7./ {print "Y"; exit}')
+            _IFCV7= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/7./ {print "Y"; exit}')
             ifneq ($(_IFCV7),Y)
                 DEFINES+= -DIFCV8
                 ifeq ($(FC),ifc)
@@ -1940,10 +1931,15 @@ ifneq ($(TARGET),LINUX)
     ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CYGWIN64 CATAMOUNT))
 
         GOTMINGW64=$(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21)
+        GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
         ifeq ($(GOTMINGW64),1)
             _CPU = x86_64
         else
-            _CPU = $(shell uname -m  )
+            ifeq ($(GOTFREEBSD),1)
+                _CPU = $(shell uname -p  )
+            else
+                _CPU = $(shell uname -m  )
+            endif
         endif
 
 #       ifeq ($(NWCHEM_TARGET),LINUX64)
@@ -2123,12 +2119,11 @@ ifneq ($(TARGET),LINUX)
 
         FOPTIMIZE  = -O2 
 
-        ifeq ($(_CPU),aarch64)
+        ifeq ($(_CPU),$(findstring $(_CPU),aarch64 mips64 loongarch64 riscv64 alpha ia64 hppa))
             DONTHAVEM64OPT=Y
         endif
 
         ifeq ($(_CPU),mips64)
-            DONTHAVEM64OPT=Y
             COPTIONS   = -mabi=64
             FOPTIONS   = -mabi=64
             FFLAGS_FORGA   = -mabi=64
@@ -2136,7 +2131,6 @@ ifneq ($(TARGET),LINUX)
         endif
 
         ifeq ($(_CPU),riscv64)
-            DONTHAVEM64OPT=Y
             COPTIONS   =  -march=rv64gc -mabi=lp64d
             FOPTIONS   =  -march=rv64gc -mabi=lp64d
             FFLAGS_FORGA   = -march=rv64gc -mabi=lp64d
@@ -2152,11 +2146,13 @@ ifneq ($(TARGET),LINUX)
         GOTCLANG= $(shell $(_CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
         ifeq ($(GOTCLANG),1)
             COPTIONS   += -fPIC
+	    COPTIONS   += -Wno-deprecated-non-prototype
         endif
 
         GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
         ifeq ($(GOTFREEBSD),1)
             DEFINES  +=-DMPICH_NO_ATTR_TYPE_TAGS
+	    DEFINES  += -DNOIO -DEAFHACK
 #	    LDOPTIONS +=-Wl,-rpath=/usr/local/lib/gcc7
             LDOPTIONS += $(shell mpif90  -show 2>&1 |cut -d " " -f 2) 
             ARFLAGS = rU
@@ -2212,7 +2208,7 @@ ifneq ($(TARGET),LINUX)
             else
                 GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
                 ifdef GNUMAJOR
-                    GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+                    GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
                     GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
                     GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
                 endif
@@ -2304,9 +2300,9 @@ ifneq ($(TARGET),LINUX)
             endif
 
             ifeq ($(FC),ifort)
-                _IFCV9= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}')
-                _IFCV81= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /8.1/  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
-                _IFCV8= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /8./  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
+                _IFCV9= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}')
+                _IFCV81= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8.1/  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
+                _IFCV8= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8./  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
 
                 ifeq ($(_IFCV8),Y)
                     DEFINES+= -DIFCV8
@@ -2315,7 +2311,7 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(_IFCV81),Y)
                     DEFINES+= -DIFCV81
                 endif
-                ITANIUMNO = $(shell   cat /proc/cpuinfo | egrep family | head -n 1  2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}')
+                ITANIUMNO = $(shell   cat /proc/cpuinfo | grep family | head -n 1  2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}')
                 FOPTIONS   += -auto -w -ftz $(ITANIUMNO)
                 ifdef  USE_GPROF
                     FOPTIONS += -qp
@@ -2388,6 +2384,9 @@ ifneq ($(TARGET),LINUX)
             ifeq ($(_FC),ifxold)
                 DEFINES += -DIFCV8 -DIFCLINUX
                 FOPTIONS += -fpp -align
+                ifneq ($(V),1)
+                    FOPTIONS += -Qoption,fpp,-w0
+		endif
                 FOPTIMIZE = -g -O3 -fimf-arch-consistency=true
                 ifdef USE_I4FLAGS
                 else
@@ -2410,20 +2409,20 @@ ifneq ($(TARGET),LINUX)
             # support for traditional Intel(R) Fortran compiler
             ifeq ($(_FC),ifort)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
-                    _GOTSSE3= $(shell cat /proc/cpuinfo | egrep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
-                    _GOTSSE42= $(shell cat /proc/cpuinfo | egrep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
-                    _GOTAVX= $(shell cat /proc/cpuinfo | egrep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
-                    _GOTAVX2= $(shell cat /proc/cpuinfo | egrep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
-                    _GOTAVX512F= $(shell cat /proc/cpuinfo | egrep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
+                    _GOTSSE3= $(shell cat /proc/cpuinfo | grep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
+                    _GOTSSE42= $(shell cat /proc/cpuinfo | grep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
+                    _GOTAVX= $(shell cat /proc/cpuinfo | grep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
+                    _GOTAVX2= $(shell cat /proc/cpuinfo | grep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
+                    _GOTAVX512F= $(shell cat /proc/cpuinfo | grep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
                 endif
                 _IFCE = $(shell ifort -V  2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
-                _IFCV7= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
-                _IFCV11= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
-                _IFCV12= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
-                _IFCV14= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
-                _IFCV15ORNEWER=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
-                _IFCV17=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
-                _IFCV18=$(shell ifort -logo  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
+                _IFCV7= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
+                _IFCV11= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+                _IFCV12= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+                _IFCV14= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+                _IFCV15ORNEWER=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+                _IFCV17=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+                _IFCV18=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
 
 #               Intel EM64T is required
                 ifneq ($(_IFCE),Y)
@@ -2450,18 +2449,21 @@ ifneq ($(TARGET),LINUX)
                 endif
 
                 FOPTIONS += -align -fpp
+                ifneq ($(V),1)
+                    FOPTIONS += -Qoption,fpp,-w0
+		endif
 
 #               might be not need and the root cause for https://github.com/nwchemgit/nwchem/issues/255
 #               CPP=fpp -P
 #
                 ifeq ($(_IFCV15ORNEWER), Y)
 		  IFORTVER=$(shell ifort -v 2>&1|cut -d " " -f 3)
-                ifeq ($(IFORTVER),2021.7.0)
-                   $(info     )
-                   $(info     ifort 2021.7.0 not validated)
-                   $(info     )
-                   $(error )
-                endif
+#                ifeq ($(IFORTVER),2021.7.0)
+#                   $(info     )
+#                   $(info     ifort 2021.7.0 not validated)
+#                   $(info     )
+#                   $(error )
+#                endif
 #                   fpp seems to get lost with ifort 15 in the offload bit
 #                   only use EXPLICITF for offload because otherwise we want debugging to be easy
 #                   FOPTIONS +=  -Qoption,fpp,-P -Qoption,fpp,-c_com=no  -allow nofpp_comments 
@@ -2539,7 +2541,7 @@ ifneq ($(TARGET),LINUX)
 #                       FOPTIMIZE += -xHost
                         ifndef USE_IFX
 #                           crazy simd options
-                            ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+#                            ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
                                 ifeq ($(_IFCV17), Y)
                                     ifeq ($(_GOTAVX512F),Y)
                                         FOPTIMIZE += -axCORE-AVX512
@@ -2552,7 +2554,7 @@ ifneq ($(TARGET),LINUX)
                                     else ifeq ($(_GOTSSE3),Y) 
                                         FOPTIMIZE += -axSSE3
                                     endif
-                                endif
+#                                endif
                             endif
                             FOPTIONS += -finline-limit=250
                         endif
@@ -2619,7 +2621,7 @@ ifneq ($(TARGET),LINUX)
             endif
 
             ifeq ($(_CC),icc)
-                ICCV15ORNEWER=$(shell icc -V  2>&1|egrep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+                ICCV15ORNEWER=$(shell icc -V  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
                 ifdef USE_KNL
                     COPTIONS   +=   -xMIC-AVX512 -ftz
                     DEFINES+= -DINTEL_64ALIGN
@@ -2751,6 +2753,9 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
                     FOPTIMIZE +=  -mtune=native
                 endif
+                ifdef GFORTRAN_MARCH
+                    FOPTIMIZE += -march=$(GFORTRAN_MARCH)
+                endif
 #               causes slowdows in mp2/ccsd
 #               FOPTIONS += -finline-functions
             endif
@@ -2778,7 +2783,10 @@ ifneq ($(TARGET),LINUX)
         ifeq ($(_FC),crayftn)
 #           Jeff: Cray Fortran supports preprocessing as of version 8.2.2 (at least)
 #           EXPLICITF = FALSE
-            FOPTIONS += -hsystem_alloc -hoverindex
+            FOPTIONS += -hoverindex
+            FOPTIONS += -dC   # fix rt-tddft hacking for derived types
+            FOPTIONS += -ef   # create f90 .mod
+            LDOPTIONS += -hsystem_alloc
 #           workaround for vectorization failures with cce 11
             FOPTIONS += -hfp1
             ifdef BUILD_OPENBLAS
@@ -3092,7 +3100,6 @@ ifneq ($(TARGET),LINUX)
 #                DEFINES +=-DUSE_F90_ALLOCATABLE -DUSE_OMP_TEAMS_DISTRIBUTE
             endif
         endif
-		
 
         ifeq ($(NWCHEM_TARGET),CATAMOUNT)
             DEFINES  += -DCATAMOUNT
@@ -3102,9 +3109,11 @@ ifneq ($(TARGET),LINUX)
         # Jeff: FreeBSD does not link libm automatically with flang
         ifeq ($(USE_FLANG),1)
             EXTRA_LIBS += -lm
+            DEFINES  += -DUSE_FLANG
         endif
 
     endif
+
 endif
 #endof of LINUX64
 
@@ -3317,7 +3326,7 @@ ifeq ($(BUILDING_PYTHON),python)
 
     ifndef GOT_PYTHONCONFIG	  
         PYMAJOR:=$(word 1, $(subst ., ,$(PYTHONVERSION)))
-        errorpythonconfig:$
+        errorpythonconfig:
 	    $(info )
 	    $(info python-config not found in your PATH)
 	    $(info Please install the packages)
@@ -3455,14 +3464,6 @@ else
     CORE_LIBS += $(BLASOPT)
 endif
 
-ifdef NWCHEM_LINK_CUDA
-    ifeq ($(_FC),pgf90)
-       CORE_LIBS += -acc -cuda -cudalib=cublas
-    endif
-    ifeq ($(_FC),gfortran)
-       CORE_LIBS +=  -fopenacc -lcublas
-    endif
-endif
 
 
 ifdef BLASOPT
@@ -3532,39 +3533,97 @@ endif
 ifdef USE_MPI 
     #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
     ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
-        LIBMPI =
-        MPI_INCLUDE =
-        MPI_LIB =
-    else
+        NWLIBMPI =
+        NWMPI_INCLUDE =
+        NWMPI_LIB =
+    else ifdef BUILD_MPICH
+        NW_CORE_SUBDIRS += libext
+        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
+        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
+        ifeq ($(NWCHEM_TARGET),MACX64)
+           GOT_BREW = $(shell command -v brew 2> /dev/null)
+           ifdef GOT_BREW
+              NWLIBMPI	+= -L$(shell brew --prefix)/lib
+           endif
+	endif
+    else ifdef FORCE_MPI_ENV
         ifndef MPI_INCLUDE
-            # check if mpif90 is present
-            MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-            ifeq ($(MPIF90YN),mpif90notfound)
-                errormpif90:
-	            $(info )
-	            $(info mpif90 not found. Please add its location to PATH)
-	            $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
-	            $(info )
-            endif
-            MPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+            errormpi1:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
+                $(info )
+                $(error )
+        else
+            NWMPI_INCLUDE = $(MPI_INCLUDE)
         endif
         ifndef MPI_LIB
-            MPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        endif
+            errormpi2:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_LIB not set)
+                $(info )
+                $(error )
+        else
+           NWMPI_LIB = $(MPI_LIB)
+	endif
         ifndef LIBMPI
-            LIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+            errormpi3:
+                $(info )
+                $(info FORCE_MPI_ENV set but LIBMPI not set)
+                $(info )
+                $(error )
+        else
+           NWLIBMPI = $(LIBMPI)
+	endif
+    else
+        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
+	    ifndef FORCE_MPI_ENV
+                ifdef LIBMPI
+                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_LIB
+                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_INCLUDE
+                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
+                endif
+	    endif
+	endif
+        # check if mpif90 is present
+        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        ifeq ($(MPIF90YN),mpif90notfound)
+            errormpif90:
+                $(info )
+                $(info mpif90 not found. Please add its location to PATH)
+                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
+                $(info )
+                $(error )
         endif
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif
 
-    ifdef MPI_LIB 
-        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(MPI_LIB))
+    ifdef NWMPI_INCLUDE
+      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
+    endif
+    ifdef NWMPI_LIB 
+        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
     endif 
     ifdef OLD_GA
-        CORE_LIBS += -ltcgmsg-mpi $(LIBMPI) 
+        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
     else
-        CORE_LIBS += $(LIBMPI) 
+        CORE_LIBS += $(NWLIBMPI) 
     endif
 else 
+    errornousempi:
+        $(info )
+        $(info please set the env. variable USE_MPI)
+        $(info and provide a working MPI installation)
+        $(info )
+        $(error )
     ifdef OLD_GA
       CORE_LIBS += -ltcgmsg 
     else
@@ -3608,13 +3667,13 @@ endif
 ifdef USE_LIBXC
     DEFINES += -DUSE_LIBXC
     EXTRA_LIBS += -L$(NWCHEM_TOP)/src/libext/libxc/install/lib
-    EXTRA_LIBS += -lxcf03 -lxc
+    EXTRA_LIBS += -lnwc_xcf03 -lnwc_xc
 endif
 
 # we use an external libxc library out of LIBXC_DIR
-ifdef LIBXC_DIR
+ifdef LIBXC_LIB
     DEFINES += -DUSE_LIBXC
-    EXTRA_LIBS += -L$(LIBXC_DIR)/lib
+    EXTRA_LIBS += -L$(LIBXC_LIB)
     EXTRA_LIBS += -lxcf03 -lxc
 endif
 
@@ -3636,7 +3695,7 @@ ifdef BUILD_PLUMED
     LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH)
     DEFINES += -DUSE_PLUMED
     PLUMED_HOME=$(NWCHEM_TOP)/src/libext
-    PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
     PLUMED_HASMPI = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
 endif
 ifdef USE_PLUMED
@@ -3650,8 +3709,8 @@ ifdef USE_PLUMED
 	    $(info  Please add to your PATH the directory where the plumed command is found )
 	    $(info )
     endif
-    PLUMED_HOME = $(shell plumed info --configuration|egrep prefix=|head -1|cut -c 8-)
-    PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|egrep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_HOME = $(shell plumed info --configuration|grep prefix=|head -1|cut -c 8-)
+    PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
     PLUMED_HASMPI = $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
     #PLUMED_LOAD= /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl  -lstdc++ -lfftw3 -lz -ldl -llapack -lblas   -rdynamic -Wl,-Bsymbolic -fopenmp 
     ifndef PLUMED_DYNAMIC_LIBS
@@ -3737,6 +3796,7 @@ ifdef TCE_OPENACC
         FOPTIONS += -acc
         LDOPTIONS += -acc
     endif
+    NWCHEM_LINK_CUDA=1
 endif
 
 ifndef HIP
@@ -3753,17 +3813,17 @@ ifdef USE_F90_ALLOCATABLE
     DEFINES += -DUSE_F90_ALLOCATABLE
 endif
 
-ifdef GWCMPLX
-  ifdef GWEN
-    errorgw:
-$(info  GWCMPLX and GWEN are incompatible )
-$(error )
-  endif
-  DEFINES += -DGWCMPLX
+ifdef NWCHEM_LINK_CUDA
+    ifeq ($(_FC),pgf90)
+       CORE_LIBS += -acc -cuda -cudalib=cublas
+    endif
+    ifeq ($(_FC),gfortran)
+       CORE_LIBS +=  -fopenacc -lcublas
+    endif
 endif
 
-ifdef GWEN
-  DEFINES += -DGWEN
+ifdef GWCMPLX
+  DEFINES += -DGWCMPLX
 endif
 
 ifdef GWDEBUG
@@ -3822,6 +3882,7 @@ MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
 ifdef USE_INTERNALBLAS
     DEFINES += -DBLAS_NOTHREADS
+    BLAS_SIZE=8
 endif
 ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
@@ -3884,8 +3945,24 @@ ifeq ($(shell echo $(BLASOPT) |awk '/lblas/ {print "Y"; exit}'),Y)
     DEFINES += -DBLAS_NOTHREADS
 endif
 
-ifndef BLAS_SIZE
-    LIB_DEFINES += -DUSE_INTEGER8
+ifneq ($(or $(SCALAPACK),$(SCALAPACK_LIB)),)
+   ifndef SCALAPACK_SIZE
+      $(info     )
+      $(info You must set)
+      $(info SCALAPACK_SIZE)
+      $(info )
+      $(error )
+   endif
+endif
+ifneq ($(or $(BLASOPT),$(BLAS_LIB)),)
+   ifndef BLAS_SIZE
+      $(info     )
+      $(info You must set)
+      $(info BLAS_SIZE)
+      $(info see https://nwchemgit.github.io/Compiling-NWChem.html#how-to-deal-with-integer-size-of-linear-algebra-libraries)
+      $(info )
+      $(error )
+   endif
 endif
 ifeq ($(BLAS_SIZE),8)
     LIB_DEFINES += -DUSE_INTEGER8
@@ -3969,7 +4046,7 @@ ifndef FLINT
 
     ifdef TCE_CUDA
         ifdef USE_TTLG
-            CUDA_VERS_GE8=$(shell nvcc --version|egrep rel|  awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}')
+            CUDA_VERS_GE8=$(shell nvcc --version|grep rel|  awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}')
             ifeq ($(CUDA_VERS_GE8),N)
                 CUDA_FLAGS = -O3 -Xcompiler -std=c++11 -DNOHTIME -Xptxas --warn-on-spills $(CUDA_ARCH) 
             else

src/config/strip_compiler.sh

@@ -1,4 +1,13 @@
 #/usr/bin/env bash
 #      ifeq ($(shell basename -- $(FC)| cut -d \- -f 1),nvfortran)
-echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
+#gcc  or gfortran?
+if [[ "$1" == *fortran* ]] && [[ ! -z $_FC ]]; then
+    echo $_FC
+elif [[ "$1" == *cc* ]] && [[ ! -z $_CC ]]; then
+    echo $_CC
+elif [[ "$1" == *gfortran* ]] ; then
+    echo gfortran
+else
+    echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
+fi
 

src/cons/GNUmakefile

@@ -3,6 +3,7 @@
   
   OBJ = cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o
  
+  USES_BLAS = cons_data.F
  
 
 

src/ddscf/GNUmakefile

@@ -70,7 +70,7 @@
     USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \
                 movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \
                 rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \
-		fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F
+		fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F
 
 HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh
 

src/ddscf/fast/GNUmakefile

@@ -19,7 +19,7 @@ ifdef TESTING
   OBJ_OPTIMIZE = 
 endif
 
- USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F
+ USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F
 
  LIB_TARGETS = solver testcheby testcarttrans testfmm
 

src/ddscf/int_dip_ga.F

@@ -18,6 +18,11 @@
       integer ijshell, ilo, ihi, jlo, jhi
       integer l_buf, l_scr
       integer k_buf, k_scr
+      logical do_mirr
+      logical util_mirrmat
+      external util_mirrmat
+      integer g_x_mirr,g_y_mirr,g_z_mirr
+      integer g_x_org,g_y_org,g_z_org
 !
       double precision center(3)
 !
@@ -27,6 +32,34 @@
       call ga_zero(g_x)
       call ga_zero(g_y)
       call ga_zero(g_z)
+      g_x_mirr=0
+      g_y_mirr=0
+      g_z_mirr=0
+      do_mirr=util_mirrmat(1,g_x,g_x_mirr,
+     D     .false., .true.)
+      do_mirr=do_mirr.and.util_mirrmat(1,g_y,g_y_mirr,
+     D     .false., .true.)
+      do_mirr=do_mirr.and.util_mirrmat(1,g_z,g_z_mirr,
+     D     .false., .true.)
+      if(do_mirr) then
+         g_x_org=g_x
+         g_x=g_x_mirr
+         g_y_org=g_y
+         g_y=g_y_mirr
+         g_z_org=g_z
+         g_z=g_z_mirr
+            
+      else
+         if(g_x_mirr.ne.0) then
+            if(.not.ga_destroy(g_x_mirr))call errquit(
+     $           'could not destroy mirrx handle',1, GA_ERR)
+         endif
+         if(g_y_mirr.ne.0) then
+            if(.not.ga_destroy(g_y_mirr))call errquit(
+     $           'could not destroy mirry handle',1, GA_ERR)
+         endif
+      endif
+
       if(oscfps) call pstat_on(ps_int_dip)
 !
 !     grab basis set info type stuff
@@ -65,7 +98,8 @@
 !
 !     get the integrals we want
 !
-               call int_mpole(ibas, ishell, jbas, jshell,
+!               call int_mpole(ibas, ishell, jbas, jshell,
+               call int_mpole(jbas, jshell, ibas, ishell,
      $              1,
      $              center,
      $              mscratch, dbl_mb(k_scr), max1e, dbl_mb(k_buf))
@@ -84,6 +118,20 @@
       if(.not.MA_pop_stack(l_buf))
      $   call errquit('int_dip_ga:pop failed',0, MA_ERR)
 !
+      if (do_mirr) then
+         g_x=g_x_org
+         call util_mirrmerge(g_x_mirr,g_x)
+         if(.not.ga_destroy(g_x_mirr))call errquit(
+     $        'could not destroy g_x_mirr handle',1, GA_ERR)
+         g_y=g_y_org
+         call util_mirrmerge(g_y_mirr,g_y)
+         if(.not.ga_destroy(g_y_mirr))call errquit(
+     $        'could not destroy g_y_mirr handle',1, GA_ERR)
+         g_z=g_z_org
+         call util_mirrmerge(g_z_mirr,g_z)
+         if(.not.ga_destroy(g_z_mirr))call errquit(
+     $        'could not destroy g_x_mirr handle',1, GA_ERR)
+      endif
       call ga_sync()
 !
       if (util_print('multipole', print_debug)) then
@@ -101,15 +149,16 @@
       implicit none
 #include "global.fh"
       integer g_x, g_y, g_z, ilo, ihi, jlo, jhi
-      double precision buf(jlo:jhi,3,ilo:ihi)
+!      double precision buf(jlo:jhi,3,ilo:ihi)
+      double precision buf(ilo:ihi,3,jlo:jhi)
       integer i, j
-      do i = ilo,ihi
+c      do i = ilo,ihi
          do j = jlo, jhi
-            call ga_put(g_x,i,i,j,j,buf(j,1,i),1)
-            call ga_put(g_y,i,i,j,j,buf(j,2,i),1)
-            call ga_put(g_z,i,i,j,j,buf(j,3,i),1)
+            call ga_put(g_x,ilo,ihi,j,j,buf(ilo,1,j),1)
+            call ga_put(g_y,ilo,ihi,j,j,buf(ilo,2,j),1)
+            call ga_put(g_z,ilo,ihi,j,j,buf(ilo,3,j),1)
          end do
-      end do
+c      end do
       end
 
       subroutine int_qdr_ga(ibas, jbas, g_xx, g_xy, g_xz,

src/ddscf/localize.F

@@ -276,9 +276,9 @@ c
       gamma_tol = 1d-10
 c
       if (ga_nodeid() .eq. 0) then
-         write(6,2)
- 2       format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
-     $        10x,' ----   ------------   ------------   ---------')
+        write(6,9001)
+ 9001   format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
+     &          10x,' ----   ------------   ------------    --------')
          call util_flush(6)
       end if
 c
@@ -323,9 +323,9 @@ c
          call ga_dgop(2, d , 1, '+')
 c
          if (ga_nodeid() .eq. 0) then
-            write(6,1) iter, dmax, d/dble(nloc), gamma_max
- 1          format(10x, i5, 2f15.10, 1p,d12.2,d12.2)
-            call util_flush(6)
+           write(6,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)')
+     &       iter, dmax, d/dble(nloc), gamma_max
+           call util_flush(6)
          end if
          call ga_sync
 c
@@ -439,8 +439,8 @@ c
                   end if
                end do
             end do
-            write(6,77) s, (list(a), pop(a), a=1,nlist)
- 77         format(i5, 100(2x,i4,'(',f5.2,')'))
+            write(6,9002) s, (list(a), pop(a), a=1,nlist)
+ 9002         format(i5, 100(2x,i4,'(',f5.2,')'))
          end do
          call util_flush(6)
       end if
@@ -498,10 +498,10 @@ c
       u21 = util_random(12345)
 c
       if (ga_nodeid() .eq. 0) then
-         write(6,2)
- 2       format(/10x,' iter   Max. dipole2   Mean dipole2    Converge'/
-     $        10x,' ----   ------------   ------------   ---------')
-         call util_flush(6)
+        write(6,9001)
+ 9001   format(/10x,' iter   Max. dipole2   Mean dipole2    Converge'/
+     &          10x,' ----   ------------   ------------    --------')
+        call util_flush(6)
       end if
 c
       dprev = 0.0d0
@@ -544,9 +544,9 @@ c
          call ga_dgop(2, d , 1, '+')
 c
          if (ga_nodeid() .eq. 0) then
-            write(6,1) iter, dmax, d/dble(nloc), gamma_max
- 1          format(10x, i5, 2f17.8, 1p,2d12.2)
-            call util_flush(6)
+           write(6,'(10x, i5, 2f17.8, 1p,2d12.2)')
+     &       iter, dmax, d/dble(nloc), gamma_max
+           call util_flush(6)
          end if
          call ga_sync
 c
@@ -663,8 +663,8 @@ c
                   end if
                end do
             end do
-            write(6,77) s, (list(a), pop(a), a=1,nlist)
- 77         format(i5, 100(2x,i4,'(',f5.2,')'))
+            write(6,9002) s, (list(a), pop(a), a=1,nlist)
+ 9002         format(i5, 100(2x,i4,'(',f5.2,')'))
          end do
          call util_flush(6)
       end if
@@ -674,16 +674,19 @@ c
       end
 c
 c     =================================================================
-c      
-      subroutine localizeIBO(basis, minbas,
-     &  c, nloc, iloc, nbf, nmo,
-     &  g_c, g_smat, g_iao, mnbf, eval, occ)
 c
-c     IAO-IBO localization
-c     
-      
+      subroutine localizeIBO(minbas, c, g_c, nloc, nbf, mnbf,
+     &  natoms)
+c
+c     IBO localization.  Similar to Pipek-Mezey, but in an orthonormal
+c     IAO basis. Analysis of the resulting IBOs is done in the calling
+c     routine.
+c
+c     written by Jochen Autschbach, jochena@buffalo.edu,
+c     adapted from routine localizePM
+
       implicit none
-      
+
 #include "errquit.fh"
 #include "nwc_const.fh"
 #include "mafdecls.fh"
@@ -692,136 +695,92 @@ c
 #include "bas.fh"
 #include "util.fh"
 #include "stdio.fh"
-c
-c     Localize the nloc orbitals in iloc(*) by mixing with each other
-c
-      integer basis, minbas, nloc, iloc(*), nbf, nmo, mnbf
-      double precision c(mnbf, 2), eval(nbf), occ(nbf)
-      integer g_c, g_smat, g_iao
-      integer maxat, nlist
-*............................   these should be dynamically allocated ?
-      parameter (maxat = nw_max_atom)
-      integer list(maxat)
-      double precision pop(maxat)
 
-      integer iter, ss, s, tt, t, a, u, bflo, bfhi, natoms, geom
+c     subroutine arguments:
+
+      integer minbas  ! minimal basis for IAOs (in)
+      integer nloc    ! number of orbitals to localize (in)
+      integer nbf     ! size of AO basis (in)
+      integer mnbf    ! size of minimal basis (in)
+      integer natoms  ! number of atoms (in)
+      double precision c(nbf, 2) ! memory used for MO transformations
+      integer g_c     ! orbital coefficients in IAO basis (inout)
+
+c     local variables:
+
+      integer nlist
+      integer iter, s, t, a, u, bflo, bfhi, geom
       double precision ast, bst, qast, qat, qas, gamma, cosg, sing, d,
      &  qs, dprev, tol, dmax, gamma_tol, gamma_max, tmp
       double precision minval, swap
       integer nrot, set, pair, neven
-      integer ntmp1, ntmp2
       logical master, debug
-      integer imo, jmo, kmo
-
-      integer g_tmp1, g_tmp2, g_cibocc
-
-      character*(11) pname
-
-      character*(256) lmotrans
-      logical file_write_ga
-      external file_write_ga      
+      integer g_tmp
+      character*(12) pname
 
 c     -----------------------------------------------------------------
 
-      pname = 'iao-ibo loc'
+      pname = 'iao-ibo iter'
       master = (ga_nodeid() .eq. 0)
       debug = .false.  ! true, during development
 
       if (debug.and.master) write(luout,*) 'entering '//pname
-c
-      if (.not. bas_geom(basis, geom)) call errquit
-     $     (pname//': basis ', 0, BASIS_ERR)
+
+c     sanity checks, so we don't crash later:
+
+      if (.not. bas_geom(minbas, geom)) call errquit
+     &     (pname//': minbas ', 0, BASIS_ERR)
       if (.not. geom_ncent(geom, natoms)) call errquit
-     $     (pname//': geom',0, GEOM_ERR)
-c
-      if (natoms.gt.maxat) call errquit
-     &  (pname//': maxat too small ', 911, UNKNOWN_ERR)
+     &  (pname//': geom',0, GEOM_ERR)
+      if (mnbf>nbf) call errquit
+     &  (pname//': mnbf>nbf', 0, UNKNOWN_ERR)
+      if (nloc>nbf) call errquit
+     &  (pname//': nloc>nbf', 0, UNKNOWN_ERR)
+      if (nloc>mnbf) call errquit
+     &  (pname//': nloc>mnbf', 0, UNKNOWN_ERR)
 
-c     note sure if we need this for sure, but later we assume this
-      if (nloc.gt.mnbf) call errquit
-     &  (pname//': nloc > mnbf', 66, UNKNOWN_ERR)
-      if (nloc.gt.nbf) call errquit
-     &  (pname//': nloc > nbf', 66, UNKNOWN_ERR)      
-
-
-c     DEBUG some things related to the basis function centers
+c     DEBUG some things related to the minimal basis centers
       if (debug) then
         do a = 1, natoms
-          if (.not. bas_ce2bfr(basis, a, bflo, bfhi))
-     $      call errquit('localized: basis ', 0, BASIS_ERR)
-          if (master) then
-            write(luout,'(1x,a,3i4)') 'ao basis, atom = ', a, bflo, bfhi
-          end if
           if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &      call errquit('localized: basis ', 0, BASIS_ERR)
+     &      call errquit(pname//': minbas', 0, BASIS_ERR)
           if (master) then
-            write(luout,'(1x,a,3i4)') 'minbas  , atom = ', a, bflo, bfhi
+            write(luout,'(1x,a,3i4)') 'minbas, atom = ', a, bflo, bfhi
           end if
         end do
       end if ! debug
 
-c     transform the set of occupied MOs to be localized to the IAO basis
-c     via C(iao, trans) S C(MO)
-
-      if (.not. ga_create(MT_DBL, mnbf, nloc , 'loc:cibocc',
-     &  mnbf, 0, g_cibocc)) call errquit(pname//': cibocc',0, GA_ERR)
-
-      if (.not. ga_create(MT_DBL, nbf, nloc , 'loc:tmp1',
-     &  nbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
-
-      call ga_dgemm('n', 'n', nbf, nloc, nbf, 
-     &  1.0d0, g_smat, g_c, 0.0d0, g_tmp1)
-
-      call ga_dgemm('t', 'n', mnbf, nloc, nbf, 
-     &  1.0d0, g_iao, g_tmp1, 0.0d0, g_cibocc)
-
-      if (.not. ga_destroy(g_tmp1))
-     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
-
-c      if (debug) call ga_print(g_cibocc)
-
-      if (debug .and. master) write(luout,*) 'cibocc done'
-
-c     save a copy of the starting MOs for later
-
-      if (.not.ga_duplicate(g_cibocc, g_tmp2, 'g_tmp2')) call
-     &  errquit(pname//': ga_dup cibocc', 0, GA_ERR)
-
-      call ga_copy(g_cibocc, g_tmp2)
-
 c     the MOs in the orthonormal IAO basis must form an orthogonal
 c     matrix. test that before localization, and again later
 
-      if (.not. ga_create(MT_DBL, nloc, nloc , 'loc:tmp1',
-     &  mnbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+      if (.not. ga_create(MT_DBL, nloc, nloc , 'ibo:tmp',
+     &  0, 0, g_tmp)) call errquit(pname//': tmp',0, GA_ERR)
 
-      call ga_dgemm('t', 'n', nloc, nloc, mnbf, 
-     &  1.0d0, g_cibocc, g_cibocc, 0.0d0, g_tmp1)
+      call ga_dgemm('t', 'n', nloc, nloc, mnbf,
+     &  1.0d0, g_c, g_c, 0.0d0, g_tmp)
 
-      call ga_add_todiag(g_tmp1, -1.0d0)
+      call ga_add_todiag(g_tmp, -1.0d0)
 
-      call ga_maxelt(g_tmp1, tmp)
+      call ga_maxelt(g_tmp, tmp)
       if (master) then
-        write(luout,'(/1x,a,1x,f18.12)')
-     &    'IBO loc: largest element of C(MO, trans) C(MO) -1: ',
+        write(luout,'(/1x,a,1x,f18.8)')
+     &    'IBO loc: largest element in C(MO,T) C(MO) -1: ',
      &    tmp
         write(luout,'(1x,a)')
      &    'should be zero, for CMOs in the IAO basis'
       end if
 
-      if (.not. ga_destroy(g_tmp1))
-     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
+      if (.not. ga_destroy(g_tmp))
+     &  call errquit(pname//': ga_destroy failed g_tmp',0, GA_ERR)
 
-      
-c
       tol = 1d-8
       gamma_tol = 1d-10
 c
       if (master) then
-         write(luout,2)
- 2       format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
-     $        10x,' ----   ------------   ------------   ---------')
-         call util_flush(luout)
+        write(luout,9001)
+ 9001   format(/10x,' iter   Max. delocal   Mean delocal    Converge'/
+     &          10x,' ----   ------------   ------------    --------')
+        call util_flush(luout)
       end if
 c
       dprev = 0.0d0
@@ -832,25 +791,24 @@ c
 c
 c     Analyze convergence by forming P
 c
-         d = 0.0d0
-         dmax = 0.0d0
-         do ss = 1+ga_nodeid(), nloc, ga_nnodes()
-            s = iloc(ss)
-            call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1)
-            qs = 0.0d0
-            do a = 1, natoms
-               if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &              call errquit(pname//': basis ', 1, BASIS_ERR)
-               qas  = 0.0d0
-               do u = bflo, bfhi
-                  qas  = qas  + c(u,1)*c(u,1)
-               end do
-               qs = qs + qas**2
+        d = 0.0d0
+        dmax = 0.0d0
+        do s = 1+ga_nodeid(), nloc, ga_nnodes()
+          call ga_get(g_c, 1, mnbf, s, s, c(1,1), 1)
+          qs = 0.0d0
+          do a = 1, natoms
+            if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
+     &        call errquit(pname//': basis ', 1, BASIS_ERR)
+            qas  = 0.0d0
+            do u = bflo, bfhi
+              qas  = qas  + c(u,1)*c(u,1)
             end do
-*            write(luout,*) ' ds ', s, 1.0d0/qs
-            dmax = max(dmax, 1.0d0/qs)
-            d = d + 1.0d0/qs
-         end do
+            qs = qs + qas**2
+          end do
+*         write(luout,*) ' ds ', s, 1.0d0/qs
+          dmax = max(dmax, 1.0d0/qs)
+          d = d + 1.0d0/qs
+        end do
 c
 #ifdef NWCHEM_USE_GOP_ABSMAX
          call ga_dgop(1, gamma_max, 1, 'absmax')
@@ -861,84 +819,77 @@ c
          call ga_dgop(1, gamma_max, 1, 'max')
          call ga_dgop(1, dmax, 1, 'max')
 #endif
-         call ga_dgop(2, d , 1, '+')
+        call ga_dgop(2, d , 1, '+')
 c
-         if (ga_nodeid() .eq. 0) then
-            write(luout,1) iter, dmax, d/dble(nloc), gamma_max
- 1          format(10x, i5, 2f15.10, 1p,d12.2,d12.2)
-            call util_flush(luout)
-         end if
-         call ga_sync
+        if (ga_nodeid() .eq. 0) then
+          write(luout,'(10x, i5, 2f15.10, 1p,d12.2,d12.2)')
+     &      iter, dmax, d/dble(nloc), gamma_max
+          call util_flush(luout)
+        end if
+        call ga_sync
+
+        if (iter.gt.1 .and. gamma_max.lt.tol) goto 1000
+        gamma_max = 0.0d0
+
+c       Loop over pairs with as much parallelism as possible
+
+        neven = nloc + mod(nloc,2)
+        do set = 1, neven-1
+          do pair = 1+ga_nodeid(), neven/2, ga_nnodes()
+            call localize_pairs(neven, set, pair, s, t)
+            if (t .le. nloc) then
+
+              call ga_get(g_c, 1, mnbf, s, s, c(1,1), 1)
+              call ga_get(g_c, 1, mnbf, t, t, c(1,2), 1)
 c
-**         if (abs(d-dprev)/dble(nloc) .lt. tol) goto 1000
-**         dprev = d
-         if (iter.gt.1 .and. gamma_max.lt.tol) goto 1000
-         gamma_max = 0.0d0
+c             Form rotation information
 c
-c     Loop over pairs with as much parallelism as possible
+              ast = 0.0d0
+              bst = 0.0d0
+              do a = 1, natoms
+                if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
+     &            call errquit(pname//': basis ', 2,
+     &            BASIS_ERR)
 c
-         neven = nloc + mod(nloc,2)
-         do set = 1, neven-1
-            do pair = 1+ga_nodeid(), neven/2, ga_nnodes()
-               call localize_pairs(neven, set, pair, ss, tt)
-               if (tt .le. nloc) then
-                  s = iloc(ss)
-                  t = iloc(tt)
-*                  write(luout,*) nloc, neven, set, pair, ss, tt, s, t
-                  call ga_get(g_cibocc, 1, mnbf, s, s, c(1,1), 1)
-                  call ga_get(g_cibocc, 1, mnbf, t, t, c(1,2), 1)
-c     
-c     Form rotation information
-c     
-                  ast = 0.0d0
-                  bst = 0.0d0
-                  do a = 1, natoms
-                     if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &                    call errquit(pname//': basis ', 2,
-     &                BASIS_ERR)
-c     
-                     qast = 0.0d0
-                     qas  = 0.0d0
-                     qat  = 0.0d0
-                     do u = bflo, bfhi
-                        qast = qast + c(u,2)*c(u,1) + c(u,1)*c(u,2)
-                        qas  = qas  + c(u,1)*c(u,1)
-                        qat  = qat  + c(u,2)*c(u,2)
-                     end do
-                     qast = qast * 0.5d0
-c     
-c                    ast = ast + qast**2 - 0.25d0*(qas - qat)**2
-c                    bst = bst + qast*(qas - qat)
-                     tmp = -1.0d0*(qas**4 + qat**4)
-                     tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2)
-                     tmp = tmp + qas**3 * qat + qas * qat**3
-                     ast = ast + 0.25d0*tmp
-                     tmp = 4.0d0 * qast*(qas**3 - qat**3)
-                     bst = bst + 0.25d0*tmp
-                  end do
-c     
-                  gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2))
-                  gamma = sign(gamma,bst)
-                  gamma_max = max(gamma_max, abs(gamma))
-*                  if (iter .eq. 1 .and. abs(gamma).lt.0.01d0) then
-*                     gamma = (util_random(0)-0.5d0)*3.14d0
-*                  endif
-c     
-                  if (abs(gamma) .gt. gamma_tol) then
-                     nrot = nrot + 1
-                     cosg = cos(gamma)
-                     sing = sin(gamma)
-c     
-c     Do the rotation of C 
-c     
-                     call drot(mnbf, c(1,1), 1, c(1,2), 1, cosg, sing)
-                     call ga_put(g_cibocc, 1, mnbf, s, s, c(1,1), 1)
-                     call ga_put(g_cibocc, 1, mnbf, t, t, c(1,2), 1)
-                  end if
-               end if
-            end do
-            call ga_sync
-         end do
+                qast = 0.0d0
+                qas  = 0.0d0
+                qat  = 0.0d0
+                do u = bflo, bfhi
+                  qast = qast + c(u,2)*c(u,1) + c(u,1)*c(u,2)
+                  qas  = qas  + c(u,1)*c(u,1)
+                  qat  = qat  + c(u,2)*c(u,2)
+                end do
+                qast = qast * 0.5d0
+c
+c               ast = ast + qast**2 - 0.25d0*(qas - qat)**2
+c               bst = bst + qast*(qas - qat)
+                tmp = -1.0d0*(qas**4 + qat**4)
+                tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2)
+                tmp = tmp + qas**3 * qat + qas * qat**3
+                ast = ast + 0.25d0*tmp
+                tmp = 4.0d0 * qast*(qas**3 - qat**3)
+                bst = bst + 0.25d0*tmp
+              end do
+c
+              gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2))
+              gamma = sign(gamma,bst)
+              gamma_max = max(gamma_max, abs(gamma))
+
+              if (abs(gamma) .gt. gamma_tol) then
+                nrot = nrot + 1
+                cosg = cos(gamma)
+                sing = sin(gamma)
+c
+c               Do the rotation of C
+c
+                call drot(mnbf, c(1,1), 1, c(1,2), 1, cosg, sing)
+                call ga_put(g_c, 1, mnbf, s, s, c(1,1), 1)
+                call ga_put(g_c, 1, mnbf, t, t, c(1,2), 1)
+              end if
+            end if
+          end do
+          call ga_sync
+        end do
       end do
 c
  1000 continue
@@ -947,178 +898,29 @@ c
 c     the MOs in the orthonormal IAO basis must form an orthogonal
 c     matrix. test that after localization
 
-      if (.not. ga_create(MT_DBL, nloc, nloc , 'loc:tmp1',
-     &  mnbf, 0, g_tmp1)) call errquit(pname//': tmp1',0, GA_ERR)
+      if (.not. ga_create(MT_DBL, nloc, nloc , 'ibo:tmp',
+     &  mnbf, 0, g_tmp)) call errquit(pname//': tmp',0, GA_ERR)
 
-      call ga_dgemm('t', 'n', nloc, nloc, mnbf, 
-     &  1.0d0, g_cibocc, g_cibocc, 0.0d0, g_tmp1)
+      call ga_dgemm('t', 'n', nloc, nloc, mnbf,
+     &  1.0d0, g_c, g_c, 0.0d0, g_tmp)
 
-      call ga_add_todiag(g_tmp1, -1.0d0)
+      call ga_add_todiag(g_tmp, -1.0d0)
 
-      call ga_maxelt(g_tmp1, tmp)
+      call ga_maxelt(g_tmp, tmp)
       if (master) then
-        write(luout,'(/1x,a,1x,f18.12)')
-     &    'IBO loc: largest element of C(MO, trans) C(MO) -1: ',
+        write(luout,'(/1x,a,1x,f18.8)')
+     &    'IBO loc: largest element in C(MO,T) C(MO) -1: ',
      &    tmp
         write(luout,'(1x,a)')
-     &    'should be zero, for LMOs in the IAO basis'
+     &    'should be zero, for IBOs in the IAO basis'
       end if
 
-c     Following steps:
-      
-c     1. while we have array g_tmp1 allocated, also calculate the
-c     localization transform. The starting MOs were saved in g_tmp2 in
-c     the IAO basis
+      if (.not. ga_destroy(g_tmp))
+     &  call errquit(pname//': ga_destroy failed g_tmp',0, GA_ERR)
 
-c     2. calculate LMO energies and order the LMO set by energy
+      return
+      end
 
-c     3.  save the localization transform to a file, instead of
-c     generating it again in the calling routine and saving it from
-c     there
-
-c     4. We then transform the CMOs to re-ordered LMOs in the
-c     AO basis and store the transformed MOs back in g_c      
-
-
-c     CMOs(iao, trans) * LMOs(iao) = localization transform -> g_tmp1
-      call ga_dgemm('t', 'n', nloc, nloc, mnbf, 
-     &  1.0d0, g_tmp2, g_cibocc, 0.0d0, g_tmp1)
-
-      if (.not. ga_destroy(g_tmp2))
-     &  call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR)
-
-c     transform MO energies. We assume that the first nloc MOs were
-c     localized, and that the Fock matrix was diagonal in the basis of
-c     input MOs. We also assume (this is tested upon entry) that
-c     nloc is smaller than the column sizes of arays eval, c(:,1:2)
-c     so we don't segfault when using c(:,:) as temp memory
-
-      do jmo = 1,nloc
-        call ga_get(g_tmp1, 1, nloc, jmo, jmo, c(1,1), 1)
-        tmp = 0.0d0
-        do imo = 1,nloc
-          tmp = tmp + eval(imo) * c(imo,1)**2
-        end do ! jmo
-        c(jmo,2) = tmp ! temp storage for transformed MO energies
-      end do ! imo
-      do imo = 1,nloc
-        eval(imo) = c(imo,2)
-      end do
-      
-c     sort LMOs by energy. We'll have to do this on the master node, or
-c     otherwise avoid having multiple nodes working on the same data
-
-      if (master) then
-      do imo = 1,nloc -1
-        minval = eval(imo)
-c       find lowest eval(kmo) below eval(imo)
-        kmo = 0
-        do jmo = imo+1, nloc
-          if (eval(jmo).lt.minval) then
-            kmo = jmo
-            minval = eval(jmo)
-          end if
-        end do
-c       if kmo > 0 we swap imo and jmo
-        if (kmo.ne.0) then
-          if (debug.and.master) write(luout,*) 'swap ',imo,kmo
-c         swap eigenvalues
-          swap = eval(imo)
-          eval(imo) = eval(kmo)
-          eval(kmo) = swap
-c         swap columns of LMO transformation
-          call ga_get(g_tmp1, 1, nloc, imo, imo, c(1,1), 1)
-          call ga_get(g_tmp1, 1, nloc, kmo, kmo, c(1,2), 1)
-          call ga_put(g_tmp1, 1, nloc, imo, imo, c(1,2), 1)
-          call ga_put(g_tmp1, 1, nloc, kmo, kmo, c(1,1), 1)
-c         swap LMOs in IAO basis, for the analysis below
-          call ga_get(g_cibocc, 1, mnbf, imo, imo, c(1,1), 1)
-          call ga_get(g_cibocc, 1, mnbf, kmo, kmo, c(1,2), 1)
-          call ga_put(g_cibocc, 1, mnbf, imo, imo, c(1,2), 1)
-          call ga_put(g_cibocc, 1, mnbf, kmo, kmo, c(1,1), 1)          
-        end if
-      end do
-      end if ! master
-
-      call ga_sync
-
-c     write transformation to scratch file
-      
-      call util_file_name('lmotrans',.true.,.true.,lmotrans)
-      if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit
-     &  (pname//': could not write lmotrans',0, DISK_ERR)
-
-      if (debug.and.master) write (luout,*)
-     &  pname//': lmos reordered and lmotrans written'
-
-c     transform CMOs to re-ordered LMOs
-      
-      if (.not. ga_create(MT_DBL, nbf, nloc , 'loc:tmp2',
-     &  nbf, 0, g_tmp2)) call errquit(pname//': tmp2',0, GA_ERR)      
-
-      call ga_dgemm('n', 'n', nbf, nloc, nloc, 
-     &  1.0d0, g_c, g_tmp1, 0.0d0, g_tmp2)
-
-      call ga_copy(g_tmp2, g_c)
-
-      if (debug.and.master) write (luout,*) pname//': g_c now has LMOs'
-
-      if (.not. ga_destroy(g_tmp1))
-     &  call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR)
-
-      if (.not. ga_destroy(g_tmp2))
-     &  call errquit(pname//': ga_destroy failed g_tmp2',0, GA_ERR)
-
-c     Analyze localization of each MO:
-c     per LMO, a list of atomic populations is printed
-c     in decreasing magnitude, with the polulations in parentheses
-
-      if (master) then
-         write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals'
-         do ss = 1, nloc
-            s = iloc(ss)
-            call ga_get(g_cibocc,  1, mnbf, s, s, c(1,1), 1)
-            nlist = 0
-            do a = 1, natoms
-               if (.not. bas_ce2bfr(minbas, a, bflo, bfhi))
-     &              call errquit('localized: basis ', 3,
-     &          BASIS_ERR)
-               qas  = 0.0d0
-               do u = bflo, bfhi
-                  qas  = qas  + c(u,1)*c(u,1)
-               end do
-               if (abs(qas) .gt. 0.01d0) then
-                  nlist = nlist + 1
-                  list(nlist) = a
-                  pop(nlist) = qas
-               end if
-            end do
-            do u = 1, nlist
-               do t = 1, u-1
-                  if (abs(pop(t)).lt.abs(pop(u))) then
-                     tmp = pop(u)
-                     pop(u) = pop(t)
-                     pop(t) = tmp
-                     tt = list(u)
-                     list(u) = list(t)
-                     list(t) = tt
-                  end if
-               end do
-            end do
-            write(luout,77) s, eval(s),
-     &        occ(s),(list(a), pop(a), a=1,nlist)
- 77         format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')'))
-          end do
-          write(luout,*)
-         call util_flush(luout)
-       end if
-
-       if (.not. ga_destroy(g_cibocc))
-     &   call errquit(pname//': ga_destroy failed g_cibocc',0, GA_ERR)
-
-      if (debug.and.master) write(luout,*) 'leaving '//pname
-
-      end      
 c
 c     =================================================================
 c      

src/ddscf/movecs_pr_anal.F

@@ -249,7 +249,8 @@ c
 c     create a global array to store x, y, z and x^2, y^2, z^2 for each AO
 c
       if (.not. ga_create(mt_dbl, 6*nbf, nbf, 'GXLM',
-     $     32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
+c     $     32,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
+     $     nbf,32,g_xlm)) call errquit('mo_r_and_r2: g_xlm',6*nbf*nbf,
      &       GA_ERR)
 c
 c     compute dipoles and quadrupole components for each AO
@@ -301,6 +302,7 @@ c
 #include "geom.fh"
 #include "stdio.fh"
 #include "util_params.fh"
+#include "util.fh"
 c     
       integer basis             ! [input] basis 
       double precision center(3) ! [input] the expansion center
@@ -318,6 +320,9 @@ c
       integer ilo, ihi, jlo, jhi, idim, jdim, ind, i, j, l, ioff
       integer l_scr, k_scr, l_mp, k_mp
       integer lmax              ! Maximum value of L = 2
+      integer clo, chi, rlo, rhi
+      integer type, dim1, dim2
+      logical doloop, oprint
 c
       if (.not. bas_geom(basis, geom)) call errquit
      $     ('multipole: bad basis', 0, BASIS_ERR)
@@ -349,11 +354,30 @@ c
      &     call errquit('xlm_pole: cannot allocate scratch', maxscr,
      &       MA_ERR)
 c     
+      call ga_distribution(g_xlm,
+     .     ga_nodeid(), rlo, rhi, clo, chi)
+      doloop=.not.(rlo.eq.0.and.rhi.eq.-1.and.clo.eq.0.and.chi.eq.-1)
+      call ga_inquire(g_xlm, type, dim1, dim2)
+      oprint=(ga_nodeid() .eq. 0 .and. 
+     $     util_print('debug_xlm_make', print_debug))
+      if(oprint) then
+         write(luout,*) ' dim1 dim2 ',dim1,dim2
+         write(luout,*) ' rlo rhi ',rlo,rhi
+         write(luout,*) ' clo chi ',clo,chi
+      endif
       call ga_zero(g_xlm)
+       nproc=0
+       if(doloop) nproc=1
+       call ga_igop(65536,nproc,1,'+')
+       if(oprint) then
+          write(luout,*) ' using ',nproc,
+     C      ' nodes out of ',ga_nnodes()
+          call util_flush(6)
+       endif
 c
+      if (doloop) then
       ijshell = -1
       me = ga_nodeid()
-      nproc = ga_nnodes()
       do ishell = 1, nshell
          if (.not. bas_cn2bfr(basis, ishell, ilo, ihi)) call errquit
      &        ('xlm_pole: bas_cn2bfr failed for basis', basis,
@@ -429,6 +453,7 @@ c
          end do
       end do
 c
+      endif
       call ga_sync
 c
 c      write(LuOut,*) ' THE AO MPOLES '

src/develop/GNUmakefile

@@ -11,7 +11,7 @@
 
    LIBRARY = libtest.a
 
-USES_BLAS =     raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F
+USES_BLAS =     raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F jantest.F kgdtest.F uccsdtest.F
 
 include ../config/makefile.h
 include ../config/makelib.h

src/dimqm/GNUmakefile

@@ -30,7 +30,7 @@
 
    LIB_INCLUDES = -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo
 
-USES_BLAS = qmr_real.F dimqm_main.F 
+USES_BLAS = qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F 
 
 HEADERS = dimqm.fh dimqm_constants.fh
 

src/esp/esp_plt.F

@@ -8,7 +8,9 @@ c
 #include "esp_common.fh"
 #include "global.fh"
 #include "msgids.fh"
+#include "geom.fh"
 #include "util.fh"
+#include "errquit.fh"
 c
       real*8 x(3,natoms),q(ndim,4)
       real*8 g(*)
@@ -83,6 +85,7 @@ c
 c
       call util_file_name('xyz',.false.,.false.,xyzfil)
       open(unit=lfnxyz,file=xyzfil,form='formatted',status='unknown')
+#if 0      
       write(lfnxyz,2000) natoms
  2000 format('* Coordinates in XYZ format',/,i5)
       do 5 i=1,natoms
@@ -90,6 +93,11 @@ c
      + (10.0d0*cau2nm*x(j,i),j=1,3),q(i,4)
  2001 format(a,t3,4f12.6)
     5 continue
+#else
+      if(.not.geom_print_xyz(igeom, lfnxyz))
+     A     call errquit(' failed geom_print_xyz',
+     E     0, GEOM_ERR)
+#endif      
       close(lfnxyz)
       endif
 c

src/fft/pfft1.0/pfft/dcopy.F

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

src/geninterface/GNUmakefile

@@ -6,6 +6,8 @@
   
   OBJ = geninterface.o NWChemWrap.o
 
+  USES_BLAS = geninterface.F
+
   HEADERS = geninterface.fh
 
 include ../config/makefile.h

src/geom/GNUmakefile

@@ -38,7 +38,7 @@ include ../config/makelib.h
             FOPTIMIZE += -O0
     endif
   endif
-  ifeq ($(FC),ifort)
+  ifeq ($(_FC),ifort)
             FOPTIONS += -save
   endif
   ifeq ($(_FC),xlf)

src/gwmol/GNUmakefile

@@ -16,12 +16,14 @@ OBJ_OPTIMIZE = gw_ri_init.o gw_invdiag.o gw_tools.o \
 	       gw_analytic_addrpa.o gw_analytic_ovscale.o \
                gw_analytic_rpa.o gw_analytic_scalxpy.o \
                gw_analytic_sigmac_graph.o \
-	       gw_minres.o cs_minres_qlp.o \
+	       gw_minres.o  \
 	       gw_cdgw_buildrn_graph.o gw_cdgw_buildiw.o \
 	       gw_cdgw_buildin_graph.o gw_cdgw_buildpi.o \
 	       gw_cdgw_buildrn_minres.o
 
-
+ifdef GWCMPLX
+OBJ_OPTIMIZE += cs_minres_qlp.o
+endif
 LIBRARY = libgwmol.a
 
 HEADERS = ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh 

src/gwmol/gw_analytic_addrpa.F

@@ -1,3 +1,4 @@
+#include "gw_simd.fh"
       subroutine gw_analytic_addrpa(rpa,eia,mynpoles,lpole)
 c
 c     Adds squared eigenvalue differences to diagonal of
@@ -13,12 +14,11 @@ c     Equation (32), (34).
       double precision,intent(out) :: rpa(mynpoles,*)
 
       integer ipole
-
-!$omp parallel do simd
+!$omp parallel do MYSIMD
       do ipole=lpole,lpole+mynpoles-1
         rpa(ipole-lpole+1,ipole) = rpa(ipole-lpole+1,ipole) +
      $                             eia(ipole-lpole+1)**2   
       enddo
-!$omp end parallel do simd
+!$omp end parallel do MYSIMD
 
       end subroutine

src/gwmol/gw_cdgw_buildiw.F

@@ -5,7 +5,7 @@
 #define ISOGW real(kind=c_double)
 #define GWTYP double precision
 #endif 
-
+#include "gw_simd.fh"
 #define USE_ALLOC 1
       subroutine gw_cdgw_buildiw(pars,eia,x,wgt,iw,iwidx,nmo,nri,ngl,
      $                           mynmo,maxpoles,maxqp,ipol)
@@ -176,7 +176,7 @@ c
         ! Precompute square brackets of Equation (39).
         !
         do isp=1,ipol
-!$omp      parallel do simd schedule(static)
+!$omp      parallel do MYSIMD schedule(static)
            do ipole=1,pars%mynpoles(isp)
 #ifdef GWCMPLX
              factor(ipole,isp) = sqrt(
@@ -187,7 +187,7 @@ c
      $            dsqrt(eia(ipole,isp)/(eia(ipole,isp)**2 + w2))
 #endif
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
         enddo
 
         !

src/gwmol/gw_cdgw_buildpi.F

@@ -1,3 +1,4 @@
+#include "gw_simd.fh"
       subroutine gw_cdgw_buildpi(which,ovup,ovdw,pi,factor,ldpi,nri,
      $                           npoles,main,ipol,maxpoles)
 C
@@ -64,13 +65,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Scale ERIs with factor in square brackets of Equation (39)
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(1)
           do iri=1,nri
             ovup(iri,ipole) = ovup(iri,ipole)*factor(ipole,1)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
           !
           ! DSFRK is the RFP version of DSYRK
@@ -80,13 +81,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Back-transform ERIs, since we are going to need them again
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(1)
           do iri=1,nri
             ovup(iri,ipole) = ovup(iri,ipole)/factor(ipole,1)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
         endif
 
@@ -98,13 +99,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Scale ERIs with factor in square brackets of Equation (39)
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(2)
           do iri=1,nri
             ovdw(iri,ipole) = ovdw(iri,ipole)*factor(ipole,2)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
           !
           ! DSFRK is the RFP version of DSYRK
@@ -114,13 +115,13 @@ C     Note that we actually compute -\Pi.
           !
           ! Back-transform ERIs, since we are going to need them again
           !
-!$omp     parallel do simd schedule(static) collapse(2)
+!$omp     parallel do MYSIMD schedule(static) collapse(2)
           do ipole=1,npoles(2)
           do iri=1,nri
             ovdw(iri,ipole) = ovdw(iri,ipole)/factor(ipole,2)
           enddo
           enddo
-!$omp     end parallel do simd
+!$omp     end parallel do MYSIMD
 
         endif
 

src/gwmol/gw_simd.fh

@@ -0,0 +1,6 @@
+#if (__INTEL_COMPILER_BUILD_DATE>=20230302 && !defined(__INTEL_LLVM_COMPILER))
+#define MYSIMD
+#warning do simd disabled
+#else
+#define MYSIMD simd
+#endif

src/gwmol/gw_vxc.F

@@ -131,6 +131,8 @@ c
       if (.not.ma_push_get(mt_dbl,2*nbf_ao,'vxc temp',l_tmp,k_tmp))
      $  call errquit(pname//'failed to allocate temp',0,MA_ERR) 
       do isp=1,ipol
+        if (oskel)
+     $    call sym_symmetrize(geom, ao_bas_han, .false., g_vxc(isp))
         call ga_dgemm('n','n',nbf_ao,nmo,nbf_ao,1.0d0,g_vxc(isp),
      $                 pars%g_movecs(isp),0.0d0,g_dens(isp))
         do imo=1,nmo

src/hessian/analytic/oned_calc.F

@@ -33,6 +33,9 @@ c
       logical status
       double precision qfac
 c
+      integer g_lo(3),g_hi(3),icadd
+      logical oned_getlohi
+      external oned_getlohi
       integer nxtask
       external nxtask
 cc AJL/Begin/SPIN ECPs
@@ -42,14 +45,20 @@ c
       nproc = ga_nnodes()
       task_size = 1
       ijatom = -1
-      next = nxtask(nproc,task_size)
+c      next = nxtask(nproc,task_size)
+      call nga_distribution(g_rhs,
+     .     ga_nodeid(), g_lo,g_hi)
+c     write(6,'(i4,"gadis",i4,3(i6,":",i6,","))') ga_nodeid(),g_rhs,
+c    .     g_lo(1),g_hi(1),
+c    .     g_lo(2),g_hi(2),
+c    .     g_lo(3),g_hi(3)
 c
       do 90 iat1 = 1, nat
         do 80 iat2 = 1, nat
 c       do 80 iat2 = 1, iat1
 
           ijatom = ijatom + 1
-          if ( ijatom .eq. next ) then
+c          if ( ijatom .eq. next ) then
 
             status = bas_ce2bfr(basis,iat1,iab1f,iab1l)
             status = bas_ce2bfr(basis,iat2,iab2f,iab2l)
@@ -102,12 +111,26 @@ c               write(6,*) 'integral buffer for ',idatom(1),
 c    *              idatom(2)
 c
                   ic = 1
+                  icadd = 0
                   do i = 1, 2
                   do icart1 = 1, 3 
                     lo(1) = (idatom(i)-1) * 3 + icart1
                     hi(1) = (idatom(i)-1) * 3 + icart1
 cedo                    call nga_acc(g_rhs, lo, hi, Ibuf(ic), ld, 1.0d0)
-                    call nga_put(g_rhs, lo, hi, Ibuf(ic), ld)
+c     check if I own this patch to do a local nga_put
+                    if(oned_getlohi(g_lo,g_hi,ld,
+     c                   if1,if2,
+     c                   lo,hi,
+     c                   icadd)) then
+
+c                          write(6,'(i4,"gaput",i4,"icadd",i4,
+c     F  3(i6,":",i6,","))') ga_nodeid(),g_rhs,
+c     .           icadd,
+c     .     lo(1),hi(1),
+c     .     lo(2),hi(2),
+c     .           lo(3),hi(3)
+                          call nga_put(g_rhs,lo,hi,Ibuf(ic+icadd),ld)
+                    endif
                     ic = ic + nint
                   enddo
                   enddo
@@ -135,7 +158,12 @@ c
                    lo(1) = atx
                    hi(1) = atx
 !                   call nga_acc(g_rhs, lo, hi, Ibuf(ic), ld, 1.0d0)
-                   call nga_put(g_rhs, lo, hi, Ibuf(ic), ld)
+                    if(oned_getlohi(g_lo,g_hi,ld,
+     c                   if1,if2,
+     c                   lo,hi,
+     c                   icadd)) then
+                       call nga_put(g_rhs, lo, hi, Ibuf(ic+icadd), ld)
+                       endif
                    ic = ic + nint
                  enddo
                 endif   ! doV and doT
@@ -144,12 +172,44 @@ c
  70         continue
  1010       continue
 
-            next = nxtask(nproc,task_size)
-          endif  ! if my task
+c            next = nxtask(nproc,task_size)
+c          endif  ! if my task
 
  80     continue
  90   continue
-      next = nxtask(-nproc,task_size)
+c     next = nxtask(-nproc,task_size)
+      call ga_sync()
+c      call ga_print(g_rhs)
 c
       return
       end
+      logical function oned_getlohi(g_lo,g_hi,ld,
+     c     if1,if2,
+     c     lo,hi,
+     c     icadd)
+      implicit none
+      integer g_lo(3),g_hi(3),ld(2) ! input
+      integer if1,if2               ! input
+      integer lo(3),hi(3)             ! input/output
+      integer icadd                   ! output
+      oned_getlohi=.false.
+      icadd=0
+      if((lo(1).ge.g_lo(1)).or.(hi(1).le.g_hi(1)).and.
+     I     (lo(2).ge.g_lo(2)).or.(hi(2).le.g_hi(2)).and.
+     I     (lo(3).ge.g_lo(3)).or.(hi(3).le.g_hi(3))) then
+         lo(1)=max(g_lo(1),lo(1))
+         hi(1)=min(g_hi(1),hi(1))
+         lo(2)=max(g_lo(2),lo(2))
+         icadd=lo(2)-if2
+         hi(2)=min(g_hi(2),hi(2))
+         lo(3)=max(g_lo(3),lo(3))
+         icadd=icadd+(lo(3)-if1)*ld(2)
+         hi(3)=min(g_hi(3),hi(3))
+         if((hi(1).ge.lo(1)).and.
+     I        (hi(2).ge.lo(2)).and.
+     I        (hi(3).ge.lo(3))) then
+            oned_getlohi=.true.
+         endif
+      endif
+      return
+      end

src/libext/elpa/build_elpa.sh

@@ -1,28 +1,43 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-#SHORTVERSION=2020.11.001
-#ERSION=new_release_2020.11.001
-#SHORTVERSION=2021.05.002
-#VERSION=new_release_2021_05_002
-SHORTVERSION=2021.11.001
-VERSION=new_release_2021.11.001
-#https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz
+#SHORTVERSION=2021.11.001
+SHORTVERSION=2023.05.001
+VERSION=new_release_${SHORTVERSION}
 echo mpif90 is `which mpif90`
-export ARFLAGS=rU
 if [ -f  elpa-${VERSION}.tar.gz ]; then
     echo "using existing"  elpa-${VERSION}.tar.gz
 else
     rm -rf elpa*
-echo    curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+#    echo    curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+#    curl -L https://github.com/marekandreas/elpa/archive/refs/tags/${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+    echo curl https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
     curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
 fi
 tar xzf elpa-${VERSION}.tar.gz
 ln -sf elpa-${VERSION} elpa
 cd elpa
+rm -f check_thread_affinity.patch
+wget https://raw.githubusercontent.com/conda-forge/elpa-feedstock/main/recipe/check_thread_affinity.patch
+patch -p2 -s -N < check_thread_affinity.patch
+if [ ! -f  configure ]; then
+    sh ./autogen.sh
+fi
+export SRCDIR=`pwd`
+mkdir -p build
+cd build
 UNAME_S=$(uname -s)
+if [[ ${UNAME_S} == Linux ]]; then
+    export ARFLAGS=rU
+fi
+MYCFLAGS+=" -Wno-error=implicit-function-declaration "
+MYCFLAGS+=" -Wno-error=format "
 if [[ ${UNAME_S} == Darwin ]]; then
-    export FORTRAN_CPP=$(find  /usr/local/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
+    MYLINK+=" -Wl,-no_compact_unwind"
+if [[  -z "$HOMEBREW_PREFIX" ]]; then
+    HOMEBREW_PREFIX=/usr/local
+fi
+    export FORTRAN_CPP=$(find  "$HOMEBREW_PREFIX"/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
     if ! [ -x "$(command -v $FORTRAN_CPP)" ]; then
 	echo
 	echo cpp from gcc homebrew missing
@@ -31,7 +46,7 @@ if [[ ${UNAME_S} == Darwin ]]; then
 	exit 1
     else
 	echo FORTRAN_CPP is $FORTRAN_CPP
-    fi
+   fi
 fi
 if [[ "$FC" = "ftn"  ]] ; then
     MPIF90="ftn"
@@ -46,6 +61,7 @@ else
     else
 	MPIF90=mpif90
         MPICC=mpicc
+	MPICXX=mpicxx
 	#fix include path
 #	FCFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
 #	CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
@@ -68,64 +84,115 @@ fi
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
+if [[   -z "${CXX}" ]]; then
+    CXX=c++
+fi
 if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
     GOTCLANG=1
 else
     GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
 fi
 if [[ ${GOTCLANG} == "1" ]] ; then
-#    if [[ ${UNAME_S} == Linux ]]; then
-#	export FORTRAN_CPP=/usr/bin/cpp
-#    fi
-    CFLAGS+=" -Wno-error=implicit-function-declaration "
+    if [[ ${UNAME_S} == Linux ]]; then
+	export FORTRAN_CPP=/usr/bin/cpp
+    fi
+    MYCFLAGS+=" -Wno-error=implicit-function-declaration "
 fi
 # check gfortran version for arg check
-GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
-if [[ ${GFORTRAN_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
+#GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
+FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+CC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${CC})
+if [[ ${FC_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
     let GFOVERSIONGT7=$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)
     if [[ ${GFOVERSIONGT7} == 1 ]]; then
-	FCFLAGS+=' -std=legacy '
+	MYFCFLAGS+=' -std=legacy '
     fi
   sixty4_int+=" --disable-mpi-module "
 fi
 if [[ ${FC} == nvfortran ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
     sixty4_int+=" --disable-mpi-module "
-    FCFLAGS+=" -fPIC"
-    CFLAGS+=" -fPIC"
+    MYFCFLAGS+=" -fPIC"
+    MYCFLAGS+=" -fPIC"
 fi
 if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]] || [[ ${PE_ENV} == INTEL ]] ; then
-    FCFLAGS+=' -fpp'
-    FCFLAGS+=" -fPIC"
-    CFLAGS+=" -fPIC"
+#    MYFCFLAGS+=' -fpp'
+#    MYFCFLAGS+=" -fPIC"
+#    sixty4_int+=" --disable-mpi-module "
+#    MYCFLAGS+=" -fPIC"
     #force CC=gcc
-    export I_MPI_CC=gcc
     export I_MPI_FC=ifort
-    export CC=gcc
-    MYLINK+=" -fPIC"
+#    export I_MPI_CC=gcc
+#    export CC=gcc
+    export USE_MANUALCPP=1
+#    MYLINK+=" -fPIC"
+
+#    CPP="cpp -E"
 fi
+if [[ ! -z "$MKLROOT"   ]] ; then
+    if [[ ${BLAS_SIZE} == 8 ]]; then
+	SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/ilp64"
+    else
+	SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/lp64"
+    fi
+fi
+if [[  -z "$MPICH_FC"   ]] ; then
+    export MPICH_FC="$FC"
+fi
+echo MPICH_FC is "$MPICH_FC"
+if [[  -z "$MPICH_CC"   ]] ; then
+    export MPICH_CC="$CC"
+fi
+echo MPICH_CC is "$MPICH_CC"
+if [[  -z "$MPICH_CXX"   ]] ; then
+    export MPICH_CXX="$CXX"
+fi
+#Intel MPI
+if [[  -z "$I_MPI_F90"   ]] ; then
+    export I_MPI_F90="$FC"
+fi
+if [[  -z "$I_MPI_CC"   ]] ; then
+    export I_MPI_CC="$CC"
+fi
+if [[  -z "$I_MPI_CXX"   ]] ; then
+    export I_MPI_CXX="$CXX"
+fi
+echo I_MPI_F90 is "$I_MPI_F90"
 
 if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2  --disable-avx512  "
 fi #FORCETARGET
-if [[ "${USE_HWOPT}" == "1" ]] && [[ "${USE_HWOPT}" == "y" ]] &&[[ "${USE_HWOPT}" != "Y" ]] && [[ ${UNAME_S} == Linux ]]; then
+if [[ ${CC} == icx ]] ; then
+    MYCFLAGS+=" -xhost "
+fi
+if [[ "${USE_HWOPT}" != "0" ]] && [[ "${USE_HWOPT}" != "n" ]] && [[ "${USE_HWOPT}" != "N" ]] && [[ ${UNAME_S} == Linux ]]; then
 if [[ ${UNAME_S} == Linux ]]; then
-    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
-    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags | grep -v vmx\ flags |tail -n 1)
+    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |grep -v vmx\ flags | tail -n 1)
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
     CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
 fi
+echo examineHW0 CPUF ${CPU_FLAGS} ${CPU_FLAGS_2}
   GOTSSE2=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /sse2/   {print "Y"}')
    GOTAVX=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx/    {print "Y"}')
   GOTAVX2=$(echo ${CPU_FLAGS_2} | tr  'A-Z' 'a-z'| awk ' /avx2/   {print "Y"}')
 GOTAVX512=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}')
 GOTCLZERO=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /clzero/{print "Y"}')
-if [[ ${CC} == icc ]] ; then
-    CFLAGS+=" -xhost "
+if [[ ${CC} == icc ]] || [[ ${CC} == icx ]] ; then
+    MYCFLAGS+=" -xhost "
 elif [[ ${CC} == nvc ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
-    CFLAGS+=" -tp native"
-elif [[ ${CC} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then
-    CFLAGS+=" -mtune=native -march=native "
+    MYCFLAGS+=" -tp native"
+elif [[ ${CC_EXTRA} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then
+    MYCFLAGS+=" -mtune=native -march=native "
+fi    
+if [[ ${CC} == ifort ]] ; then
+    MYFCFLAGS+=" -O3 -xhost "
+elif [[ ${FC} == nvfortran ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
+    MYCFLAGS+=" -tp native"
+elif [[ ${FC_EXTRA} == gfortran ]] ; then
+    MYFCFLAGS+=" -O3 -g -mtune=native -march=native "
+#    MYFCFLAGS+=" -Wno-lto-type-mismatch "
+    MYLINK+=" -fno-lto "
 fi    
     if [[ "${GOTAVX}" == "Y" ]]; then
 	echo "using AVX instructions"
@@ -151,11 +218,6 @@ if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
     fi
 fi
 
-if [ ! -f  configure ]; then
-    sh ./autogen.sh
-fi    
-mkdir -p build
-cd build
 if [[ !  -z "${BUILD_SCALAPACK}" ]]; then
     MYLINK+=" -L${NWCHEM_TOP}/src/libext/lib -lnwc_scalapack"
 fi
@@ -171,25 +233,27 @@ fi
 if [[ !  -z "${BLASOPT}" ]]; then
     MYLINK+=" ${BLASOPT} "
 fi
-export CFLAGS
-export FCFLAGS
-echo FCFLAGS is $FCFLAGS
-echo CFLAGS is $CFLAGS
+echo MYFCFLAGS is $MYFCFLAGS
+echo MYCFLAGS is $MYCFLAGS
 echo 64ints is $sixty4_int
 echo MYLINK is "${MYLINK}"
-export SCALAPACK_FCFLAGS="${MYLINK}"
+echo FORCETARGET is "${FORCETARGET}"
 export SCALAPACK_LDFLAGS="${MYLINK}"
+export SCALAPACK_FCFLAGS+="${MYLINK}"
 export LIBS="${MYLINK}"
 export    FC=$MPIF90
 export CC=$MPICC
-../configure \
+ FC=$MPIF90 CC=$MPICC CXX=$MPICXX ../configure \
     $sixty4_int \
-  --disable-option-checking \
+  CFLAGS="$MYCFLAGS" \
+  FCFLAGS="$MYFCFLAGS" \
+  --enable-option-checking=fatal \
  --disable-dependency-tracking \
  --disable-shared --enable-static  \
  --disable-c-tests \
- ${FORCETARGET} \
+     ${FORCETARGET} \
 --prefix=${NWCHEM_TOP}/src/libext
+unset FORCETARGET
 unset LIBS
 unset FCFLAGS
 unset CFLAGS
@@ -197,14 +261,22 @@ unset SCALAPACK_FCFLAGS
 unset SCALAPACK_LDFLAGS
 echo mpif90 is `which mpif90`
 echo MPIF90 is "$MPIF90"
-    make V=1 -j1 FC=$MPIF90 CC=$MPICC -l0.0001
+if [[ "$USE_MANUALCPP" == 1 ]]; then
+    echo @@@@ MANUALCPP @@@
+    make FC="$SRCDIR/remove_xcompiler $SRCDIR/manual_cpp mpif90"   -j4
+else
+    make  FC=$MPIF90 CC=$MPICC CXX=$MPICXX -j4
+fi
+
 if [[ "$?" != "0" ]]; then
     echo " "
     echo "Elpa compilation failed"
     echo " "
+    echo "****** config.log *****"
+    cat config.log
     exit 1
 fi
     make V=0   install
 
-ln -sf ${NWCHEM_TOP}/src/libext/lib/libelpa.a  ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
-ln -sf ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION}  ${NWCHEM_TOP}/src/libext/include/elpa
+cp ${NWCHEM_TOP}/src/libext/lib/libelpa.a  ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
+cp -r ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION}  ${NWCHEM_TOP}/src/libext/include/elpa

src/libext/libext_utils/cmake.sh

@@ -8,15 +8,19 @@ get_cmake_release(){
     echo "Parameter #1 is $1"
     echo cmake_instdir is $cmake_instdir
     rm -f cmake-${CMAKE_VER}.tar.gz
-    if [[ ${UNAME_S} == "Linux" ]] && [[ ${CPU} == "x86_64" ||  ${CPU} == "aarch64" || ${CPU} == "i686" ]] ; then
-	cd $cmake_instdir
-	if [[ ${CPU} == "i686" ]] ; then
-	    CMAKE_CPU="x86_64"
+    if [[ ${UNAME_S} == "Linux" ]]; then
+	if [[ ${CPU} == "x86_64" ||  ${CPU} == "aarch64" || ${CPU} == "i686" ]] ; then
+	    cd $cmake_instdir
+	    if [[ ${CPU} == "i686" ]] ; then
+		CMAKE_CPU="x86_64"
+	    else
+		CMAKE_CPU=${CPU}
+	    fi
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	    CMAKE_URL=https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}.tar.gz
 	else
-	    CMAKE_CPU=${CPU}
+	        get_cmake_master
 	fi
-	CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
-	CMAKE_URL=https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}.tar.gz
     elif [[ ${UNAME_S} == "Darwin" ]] ; then
 	cd $cmake_instdir
 	CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake
@@ -29,7 +33,11 @@ get_cmake_release(){
     else
 	curl -L ${CMAKE_URL} -o cmake-${CMAKE_VER}.tar.gz
 	tar xzf cmake-${CMAKE_VER}.tar.gz
-	CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	if [[ ${UNAME_S} == "Darwin" ]] ; then
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-macos-universal/CMake.app/Contents/bin/cmake
+	else
+	    CMAKE=`pwd`/cmake-${CMAKE_VER}-linux-${CMAKE_CPU}/bin/cmake
+	fi
     fi
     cd $orgdir
 

src/libext/libxc/GNUmakefile

@@ -5,8 +5,8 @@
 
 include ../../config/makefile.h
 
-install/lib/libxc.a:
-	./build_libxc.sh 
+install/lib/libnwc_xc.a:
+	./build_libxc.sh $(LIBXC_VERSION)
 
 LIB_TARGETS += libxc
 

src/libext/libxc/build_libxc.sh

@@ -7,14 +7,25 @@ check_tgz() {
     [ -f $1 ] && gunzip -t $1 > /dev/null && myexit=1
     echo $myexit
 }
-
-VERSION=5.2.2
+if [ $# -eq 0 ];  then
+    VERSION=6.1.0
+else
+    VERSION=$1
+fi
+VERSION_MAJOR=$(echo $VERSION | cut -d . -f 1)
+if [[ "$VERSION_MAJOR" -lt 4 ]]; then
+    echo
+    echo "LIBXC unsupported version " "$VERSION"
+    echo "please use 4.0.0 and later versions"
+    echo
+    exit  1
+fi
 TGZ=libxc-${VERSION}.tar.gz
 if [ `check_tgz $TGZ` == 1 ]; then
     echo "using existing $TGZ"
 else
     echo "downloading $TGZ"
-    curl -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
+    curl -sS -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
     if [ `check_tgz $TGZ` != 1 ]; then
 	rm -f libxc-${VERSION}.tar.gz
 	curl -L https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/${VERSION}.tar.gz -o $TGZ
@@ -27,7 +38,8 @@ else
     fi
 fi
 
-tar -xzf libxc-${VERSION}.tar.gz
+mkdir -p libxc-${VERSION}
+tar -xzf libxc-${VERSION}.tar.gz -C libxc-${VERSION} --strip 1
 ln -sf libxc-${VERSION} libxc
 
 if [[  -z "${CC}" ]]; then
@@ -78,7 +90,7 @@ fi
 
 cd libxc
 # patch pk09 to avoid compiler  memory problems
-patch -p0 -N < ../pk09.patch
+#patch -p0 -N < ../pk09.patch
 mkdir -p build
 cd build
 if [[ -z "${NWCHEM_TOP}" ]]; then
@@ -100,10 +112,24 @@ else
     fcflags=" "
 fi
 rm -rf libxc/build
+if [[ "${USE_HWOPT}" == "n" ]]; then
+    enable_xhost_flag=OFF
+else
+    enable_xhost_flag=ON
+fi
+
 $CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \
 $CMAKE  -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \
+-DENABLE_XHOST="$enable_xhost_flag" \
+-DENABLE_FORTRAN03=ON \
 -DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release ..
 
 make -j4 | tee make.log
 make install
+if [[ $(uname -s) == "Linux" ]]; then
+    strip --strip-debug ../../install/lib/libxc.a
+    strip --strip-debug ../../install/lib/libxcf03.a
+fi
+ln -sf  ../../install/lib/libxc.a ../../install/lib/libnwc_xc.a
+ln -sf  ../../install/lib/libxcf03.a ../../install/lib/libnwc_xcf03.a